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

C21H18ClF3N6O2 — CID 1013129

IUPAC3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3n2)cc1
InChIInChI=1S/C21H18ClF3N6O2/c1-11-13(10-27-30(11)2)9-26-20(32)18-17(22)19-28-15(12-4-6-14(33-3)7-5-12)8-16(21(23,24)25)31(19)29-18/h4-8,10H,9H2,1-3H3,(H,26,32)
InChIKeyHNUBMOVLDYGBPD-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.05
Rot. Bonds5

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

3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013129) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1013129
Molecular FormulaC21H18ClF3N6O2
Molecular Weight478.86 g/mol
Exact Mass478.11
IUPAC Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3n2)cc1
InChIInChI=1S/C21H18ClF3N6O2/c1-11-13(10-27-30(11)2)9-26-20(32)18-17(22)19-28-15(12-4-6-14(33-3)7-5-12)8-16(21(23,24)25)31(19)29-18/h4-8,10H,9H2,1-3H3,(H,26,32)
InChIKeyHNUBMOVLDYGBPD-UHFFFAOYSA-N
XLogP4.05
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013129) is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3n2)cc1.
What is the InChIKey of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HNUBMOVLDYGBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c1-11-13(10-27-30(11)2)9-26-20(32)18-17(22)19-28-15(12-4-6-14(33-3)7-5-12)8-16(21(23,24)25)31(19)29-18/h4-8,10H,9H2,1-3H3,(H,26,32).
What are the key properties of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).