(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H25F2N5O — CID 1151976

IUPAC(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1
InChIInChI=1S/C23H25F2N5O/c1-14-4-6-15(7-5-14)19-12-20(21(24)25)30-22(28-19)18(13-26-30)23(31)27-16-8-10-17(11-9-16)29(2)3/h4-11,13,19-21,28H,12H2,1-3H3,(H,27,31)/t19-,20-/m0/s1
InChIKeyVCAKXPVLWFNIEB-PMACEKPBSA-N
MW425.48 g/mol
LogP4.87
Rot. Bonds5

About (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1151976) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1151976
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1
InChIInChI=1S/C23H25F2N5O/c1-14-4-6-15(7-5-14)19-12-20(21(24)25)30-22(28-19)18(13-26-30)23(31)27-16-8-10-17(11-9-16)29(2)3/h4-11,13,19-21,28H,12H2,1-3H3,(H,27,31)/t19-,20-/m0/s1
InChIKeyVCAKXPVLWFNIEB-PMACEKPBSA-N
XLogP4.87
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145599
7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145608
(5R,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2195950
(5R,7R)-5-cyclopropyl-7-(difluoromethyl)-N-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136670487
(5S,7R)-7-(difluoromethyl)-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 996820
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145609
[(5R,7R)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1151914
(5S,7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935972
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 135568116
1-[[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 136737266
1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 136737169
(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786207

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1151976) is (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1.
What is the InChIKey of (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VCAKXPVLWFNIEB-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-14-4-6-15(7-5-14)19-12-20(21(24)25)30-22(28-19)18(13-26-30)23(31)27-16-8-10-17(11-9-16)29(2)3/h4-11,13,19-21,28H,12H2,1-3H3,(H,27,31)/t19-,20-/m0/s1.
What are the key properties of (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1151976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).