N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
C80H107Cl2F4N15O3 — CID 158424454
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESC=C(NC)c1nc2c(C)cccc2n1C(C)C.CC(C)N1CCc2[nH]nc(C(F)(F)F)c2C1.CC(C)c1cc(C(=O)NC2CC2)n(C(C)C)n1.CC(C)n1cnc2cc(Cl)c(Cl)cc21.CC1=C(C(C)C)c2cc(F)ccc2C1.COC(=O)c1cc(C(C)C)n(C(C)C)n1.Cc1cc2c(ccn2C)cn1
InChIInChI=1S/C14H19N3.C13H15F.C13H21N3O.C11H18N2O2.C10H10Cl2N2.C10H14F3N3.C9H10N2/c1-9(2)17-12-8-6-7-10(3)13(12)16-14(17)11(4)15-5;1-8(2)13-9(3)6-10-4-5-11(14)7-12(10)13;1-8(2)11-7-12(16(15-11)9(3)4)13(17)14-10-5-6-10;1-7(2)10-6-9(11(14)15-5)12-13(10)8(3)4;1-6(2)14-5-13-9-3-7(11)8(12)4-10(9)14;1-6(2)16-4-3-8-7(5-16)9(15-14-8)10(11,12)13;1-7-5-9-8(6-10-7)3-4-11(9)2/h6-9,15H,4H2,1-3,5H3;4-5,7-8H,6H2,1-3H3;7-10H,5-6H2,1-4H3,(H,14,17);6-8H,1-5H3;3-6H,1-2H3;6H,3-5H2,1-2H3,(H,14,15);3-6H,1-2H3
InChIKeyHAWNWOKECAEOOQ-UHFFFAOYSA-N
MW1473.74 g/mol
LogP19.78
Rot. Bonds13
About N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 158424454) has the molecular formula C80H107Cl2F4N15O3 and a molecular weight of 1473.74 g/mol. Its IUPAC name is N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
Molecular Properties
| Compound Name | N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine |
|---|---|
| PubChem CID | 158424454 |
| Molecular Formula | C80H107Cl2F4N15O3 |
| Molecular Weight | 1473.74 g/mol |
| Exact Mass | 1471.80 |
| IUPAC Name | N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine |
| SMILES | C=C(NC)c1nc2c(C)cccc2n1C(C)C.CC(C)N1CCc2[nH]nc(C(F)(F)F)c2C1.CC(C)c1cc(C(=O)NC2CC2)n(C(C)C)n1.CC(C)n1cnc2cc(Cl)c(Cl)cc21.CC1=C(C(C)C)c2cc(F)ccc2C1.COC(=O)c1cc(C(C)C)n(C(C)C)n1.Cc1cc2c(ccn2C)cn1 |
| InChI | InChI=1S/C14H19N3.C13H15F.C13H21N3O.C11H18N2O2.C10H10Cl2N2.C10H14F3N3.C9H10N2/c1-9(2)17-12-8-6-7-10(3)13(12)16-14(17)11(4)15-5;1-8(2)13-9(3)6-10-4-5-11(14)7-12(10)13;1-8(2)11-7-12(16(15-11)9(3)4)13(17)14-10-5-6-10;1-7(2)10-6-9(11(14)15-5)12-13(10)8(3)4;1-6(2)14-5-13-9-3-7(11)8(12)4-10(9)14;1-6(2)16-4-3-8-7(5-16)9(15-14-8)10(11,12)13;1-7-5-9-8(6-10-7)3-4-11(9)2/h6-9,15H,4H2,1-3,5H3;4-5,7-8H,6H2,1-3H3;7-10H,5-6H2,1-4H3,(H,14,17);6-8H,1-5H3;3-6H,1-2H3;6H,3-5H2,1-2H3,(H,14,15);3-6H,1-2H3 |
| InChIKey | HAWNWOKECAEOOQ-UHFFFAOYSA-N |
| XLogP | 19.78 |
| TPSA | 188.45 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1473.74 |
| LogP ≤ 5 | 19.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 158424454) is N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is C=C(NC)c1nc2c(C)cccc2n1C(C)C.CC(C)N1CCc2[nH]nc(C(F)(F)F)c2C1.CC(C)c1cc(C(=O)NC2CC2)n(C(C)C)n1.CC(C)n1cnc2cc(Cl)c(Cl)cc21.CC1=C(C(C)C)c2cc(F)ccc2C1.COC(=O)c1cc(C(C)C)n(C(C)C)n1.Cc1cc2c(ccn2C)cn1.
What is the InChIKey of N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is HAWNWOKECAEOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.C13H15F.C13H21N3O.C11H18N2O2.C10H10Cl2N2.C10H14F3N3.C9H10N2/c1-9(2)17-12-8-6-7-10(3)13(12)16-14(17)11(4)15-5;1-8(2)13-9(3)6-10-4-5-11(14)7-12(10)13;1-8(2)11-7-12(16(15-11)9(3)4)13(17)14-10-5-6-10;1-7(2)10-6-9(11(14)15-5)12-13(10)8(3)4;1-6(2)14-5-13-9-3-7(11)8(12)4-10(9)14;1-6(2)16-4-3-8-7(5-16)9(15-14-8)10(11,12)13;1-7-5-9-8(6-10-7)3-4-11(9)2/h6-9,15H,4H2,1-3,5H3;4-5,7-8H,6H2,1-3H3;7-10H,5-6H2,1-4H3,(H,14,17);6-8H,1-5H3;3-6H,1-2H3;6H,3-5H2,1-2H3,(H,14,15);3-6H,1-2H3.
What are the key properties of N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 1473.74 g/mol, XLogP of 19.78, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1,3-di(propan-2-yl)pyrazole-5-carboxamide;5,6-dichloro-1-propan-2-ylbenzimidazole;1,6-dimethylpyrrolo[3,2-c]pyridine;5-fluoro-2-methyl-3-propan-2-yl-1H-indene;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;5-propan-2-yl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 158424454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158424454 — identifiers, structure, computed properties (public domain)
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