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

C16H16ClF3N6O — CID 19440943

IUPAC3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)cn1
InChIInChI=1S/C16H16ClF3N6O/c1-4-25-8-10(6-21-25)7-24(3)15(27)13-12(17)14-22-9(2)5-11(16(18,19)20)26(14)23-13/h5-6,8H,4,7H2,1-3H3
InChIKeySXFPYOKXSZHMMU-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.20
Rot. Bonds4

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

3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19440943) has the molecular formula C16H16ClF3N6O and a molecular weight of 400.79 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19440943
Molecular FormulaC16H16ClF3N6O
Molecular Weight400.79 g/mol
Exact Mass400.10
IUPAC Name3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)cn1
InChIInChI=1S/C16H16ClF3N6O/c1-4-25-8-10(6-21-25)7-24(3)15(27)13-12(17)14-22-9(2)5-11(16(18,19)20)26(14)23-13/h5-6,8H,4,7H2,1-3H3
InChIKeySXFPYOKXSZHMMU-UHFFFAOYSA-N
XLogP3.20
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19440943) is 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(CN(C)C(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)cn1.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SXFPYOKXSZHMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N6O/c1-4-25-8-10(6-21-25)7-24(3)15(27)13-12(17)14-22-9(2)5-11(16(18,19)20)26(14)23-13/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 400.79 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19440943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).