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

C20H16ClF3N6O — CID 993993

IUPAC3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)cnn1C
InChIInChI=1S/C20H16ClF3N6O/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/h3-8,10H,9H2,1-2H3,(H,25,31)
InChIKeyRGXUEKPYZDFKHH-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.04
Rot. Bonds4

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

3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 993993) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID993993
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)cnn1C
InChIInChI=1S/C20H16ClF3N6O/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/h3-8,10H,9H2,1-2H3,(H,25,31)
InChIKeyRGXUEKPYZDFKHH-UHFFFAOYSA-N
XLogP4.04
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
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)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 993993) is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-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-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)cnn1C.
What is the InChIKey of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RGXUEKPYZDFKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/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/h3-8,10H,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)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 448.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 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)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 993993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).