(5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H24F4N6O — CID 1259268

IUPAC(5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)F)C[C@@H](C(F)F)N3)c1C
InChIInChI=1S/C22H24F4N6O/c1-11-6-4-5-7-14(11)10-31-13(3)19(12(2)29-31)28-22(33)16-9-18-27-15(20(23)24)8-17(21(25)26)32(18)30-16/h4-7,9,15,17,20-21,27H,8,10H2,1-3H3,(H,28,33)/t15-,17-/m0/s1
InChIKeyKXMXEMVJFVKVOK-RDJZCZTQSA-N
MW464.47 g/mol
LogP4.56
Rot. Bonds6

About (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1259268) has the molecular formula C22H24F4N6O and a molecular weight of 464.47 g/mol. Its IUPAC name is (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1259268
Molecular FormulaC22H24F4N6O
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC Name(5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)F)C[C@@H](C(F)F)N3)c1C
InChIInChI=1S/C22H24F4N6O/c1-11-6-4-5-7-14(11)10-31-13(3)19(12(2)29-31)28-22(33)16-9-18-27-15(20(23)24)8-17(21(25)26)32(18)30-16/h4-7,9,15,17,20-21,27H,8,10H2,1-3H3,(H,28,33)/t15-,17-/m0/s1
InChIKeyKXMXEMVJFVKVOK-RDJZCZTQSA-N
XLogP4.56
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259269
(5R,7R)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165911
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19262165
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2984476
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481204
(5R,7S)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 135910669
(5R,7S)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1226148
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
1-cyclohexyl-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17384001
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270729

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1259268) is (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)F)C[C@@H](C(F)F)N3)c1C.
What is the InChIKey of (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KXMXEMVJFVKVOK-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H24F4N6O/c1-11-6-4-5-7-14(11)10-31-13(3)19(12(2)29-31)28-22(33)16-9-18-27-15(20(23)24)8-17(21(25)26)32(18)30-16/h4-7,9,15,17,20-21,27H,8,10H2,1-3H3,(H,28,33)/t15-,17-/m0/s1.
What are the key properties of (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5,7-bis(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1259268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).