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

C21H21F3N6O3 — CID 1002666

IUPAC(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cnn1C
InChIInChI=1S/C21H21F3N6O3/c1-11-13(9-26-29(11)2)8-25-20(31)15-7-19-27-14(6-18(21(22,23)24)30(19)28-15)12-3-4-16-17(5-12)33-10-32-16/h3-5,7,9,14,18,27H,6,8,10H2,1-2H3,(H,25,31)/t14-,18+/m0/s1
InChIKeyQBIGMORWCMRYED-KBXCAEBGSA-N
MW462.43 g/mol
LogP3.24
Rot. Bonds4

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

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1002666) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1002666
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cnn1C
InChIInChI=1S/C21H21F3N6O3/c1-11-13(9-26-29(11)2)8-25-20(31)15-7-19-27-14(6-18(21(22,23)24)30(19)28-15)12-3-4-16-17(5-12)33-10-32-16/h3-5,7,9,14,18,27H,6,8,10H2,1-2H3,(H,25,31)/t14-,18+/m0/s1
InChIKeyQBIGMORWCMRYED-KBXCAEBGSA-N
XLogP3.24
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3608014
(5S,7R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1141526
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1258031
(5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853446
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853065
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4198935
(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-(1-butylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2234234
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 996824
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2884374
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853029
(5R,7R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013126
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853561

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1002666) is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cnn1C.
What is the InChIKey of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QBIGMORWCMRYED-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-11-13(9-26-29(11)2)8-25-20(31)15-7-19-27-14(6-18(21(22,23)24)30(19)28-15)12-3-4-16-17(5-12)33-10-32-16/h3-5,7,9,14,18,27H,6,8,10H2,1-2H3,(H,25,31)/t14-,18+/m0/s1.
What are the key properties of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1002666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).