3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H20ClF3N6O — CID 651147

IUPAC3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C
InChIInChI=1S/C20H20ClF3N6O/c1-11-13(10-26-29(11)2)9-25-19(31)17-16(21)18-27-14(12-6-4-3-5-7-12)8-15(20(22,23)24)30(18)28-17/h3-7,10,14-15,27H,8-9H2,1-2H3,(H,25,31)
InChIKeySWDKUWSIIFLYAM-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.17
Rot. Bonds4

About 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 651147) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID651147
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C
InChIInChI=1S/C20H20ClF3N6O/c1-11-13(10-26-29(11)2)9-25-19(31)17-16(21)18-27-14(12-6-4-3-5-7-12)8-15(20(22,23)24)30(18)28-17/h3-7,10,14-15,27H,8-9H2,1-2H3,(H,25,31)
InChIKeySWDKUWSIIFLYAM-UHFFFAOYSA-N
XLogP4.17
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 651147) is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C.
What is the InChIKey of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SWDKUWSIIFLYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-11-13(10-26-29(11)2)9-25-19(31)17-16(21)18-27-14(12-6-4-3-5-7-12)8-15(20(22,23)24)30(18)28-17/h3-7,10,14-15,27H,8-9H2,1-2H3,(H,25,31).
What are the key properties of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 452.87 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 651147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).