(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H16F4N4O2 — CID 1126981

IUPAC(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(O)c1)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C20H16F4N4O2/c21-12-6-4-11(5-7-12)16-9-17(20(22,23)24)28-18(27-16)15(10-25-28)19(30)26-13-2-1-3-14(29)8-13/h1-8,10,16-17,27,29H,9H2,(H,26,30)/t16-,17-/m0/s1
InChIKeyWFFOLPFLWDPYPC-IRXDYDNUSA-N
MW420.37 g/mol
LogP4.64
Rot. Bonds3

About (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1126981) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1126981
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(O)c1)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C20H16F4N4O2/c21-12-6-4-11(5-7-12)16-9-17(20(22,23)24)28-18(27-16)15(10-25-28)19(30)26-13-2-1-3-14(29)8-13/h1-8,10,16-17,27,29H,9H2,(H,26,30)/t16-,17-/m0/s1
InChIKeyWFFOLPFLWDPYPC-IRXDYDNUSA-N
XLogP4.64
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5101974
5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133883
(5R,7R)-5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127618
(5R,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136742942
(5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136742941
(5S,7R)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136695516
(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1002756
(5S,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619987
5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133791
(5R,7R)-5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126993
(5R,7R)-N-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843359

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1126981) is (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(O)c1)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WFFOLPFLWDPYPC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-12-6-4-11(5-7-12)16-9-17(20(22,23)24)28-18(27-16)15(10-25-28)19(30)26-13-2-1-3-14(29)8-13/h1-8,10,16-17,27,29H,9H2,(H,26,30)/t16-,17-/m0/s1.
What are the key properties of (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 420.37 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1126981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).