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

C23H21F3N4O3 — CID 135894847

IUPAC(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C23H21F3N4O3/c1-29(12-14-5-3-2-4-6-14)22(31)17-11-21-27-16(10-20(23(24,25)26)30(21)28-17)15-7-8-18-19(9-15)33-13-32-18/h2-9,11,16,20,27H,10,12-13H2,1H3/t16-,20+/m0/s1
InChIKeyJMLRTXDZRJUCHT-OXJNMPFZSA-N
MW458.44 g/mol
LogP4.54
Rot. Bonds4

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

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135894847) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-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-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID135894847
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C23H21F3N4O3/c1-29(12-14-5-3-2-4-6-14)22(31)17-11-21-27-16(10-20(23(24,25)26)30(21)28-17)15-7-8-18-19(9-15)33-13-32-18/h2-9,11,16,20,27H,10,12-13H2,1H3/t16-,20+/m0/s1
InChIKeyJMLRTXDZRJUCHT-OXJNMPFZSA-N
XLogP4.54
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135936031
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2884374
(5S,7R)-N,N-dibenzyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012780
(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
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3608014
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
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 3387285
(5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1258126
(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
(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
[(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1127611

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-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-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135894847) is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-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-benzyl-N-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-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(Cc1ccccc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2.
What is the InChIKey of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JMLRTXDZRJUCHT-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-29(12-14-5-3-2-4-6-14)22(31)17-11-21-27-16(10-20(23(24,25)26)30(21)28-17)15-7-8-18-19(9-15)33-13-32-18/h2-9,11,16,20,27H,10,12-13H2,1H3/t16-,20+/m0/s1.
What are the key properties of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135894847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).