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

C23H21F3N4O4 — CID 1127594

IUPAC(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc4c(c2)OCO4)C[C@H]3C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4O4/c1-32-15-5-2-13(3-6-15)10-27-22(31)16-11-28-30-20(23(24,25)26)9-17(29-21(16)30)14-4-7-18-19(8-14)34-12-33-18/h2-8,11,17,20,29H,9-10,12H2,1H3,(H,27,31)/t17-,20-/m0/s1
InChIKeyQDQVQXKCJRMEPV-PXNSSMCTSA-N
MW474.44 g/mol
LogP4.21
Rot. Bonds5

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

(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1127594) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1127594
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc4c(c2)OCO4)C[C@H]3C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4O4/c1-32-15-5-2-13(3-6-15)10-27-22(31)16-11-28-30-20(23(24,25)26)9-17(29-21(16)30)14-4-7-18-19(8-14)34-12-33-18/h2-8,11,17,20,29H,9-10,12H2,1H3,(H,27,31)/t17-,20-/m0/s1
InChIKeyQDQVQXKCJRMEPV-PXNSSMCTSA-N
XLogP4.21
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

(5R,7R)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135936025
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013245
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143690
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
(5S,7S)-5-(4-ethylphenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135730380
(5S,7S)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141019
(5S,7R)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141022
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
(5R,7S)-3-chloro-5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013880
(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136696027
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1127594) is (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc4c(c2)OCO4)C[C@H]3C(F)(F)F)cc1.
What is the InChIKey of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QDQVQXKCJRMEPV-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-32-15-5-2-13(3-6-15)10-27-22(31)16-11-28-30-20(23(24,25)26)9-17(29-21(16)30)14-4-7-18-19(8-14)34-12-33-18/h2-8,11,17,20,29H,9-10,12H2,1H3,(H,27,31)/t17-,20-/m0/s1.
What are the key properties of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1127594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).