(5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H25F3N4O3 — CID 1079240

IUPAC(5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C2CC2)N3)cc1OC
InChIInChI=1S/C21H25F3N4O3/c1-30-16-6-3-12(9-17(16)31-2)7-8-25-20(29)15-11-19-26-14(13-4-5-13)10-18(21(22,23)24)28(19)27-15/h3,6,9,11,13-14,18,26H,4-5,7-8,10H2,1-2H3,(H,25,29)/t14-,18+/m1/s1
InChIKeyIDSHYMHESUXPNC-KDOFPFPSSA-N
MW438.45 g/mol
LogP3.57
Rot. Bonds7

About (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1079240) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1079240
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name(5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C2CC2)N3)cc1OC
InChIInChI=1S/C21H25F3N4O3/c1-30-16-6-3-12(9-17(16)31-2)7-8-25-20(29)15-11-19-26-14(13-4-5-13)10-18(21(22,23)24)28(19)27-15/h3,6,9,11,13-14,18,26H,4-5,7-8,10H2,1-2H3,(H,25,29)/t14-,18+/m1/s1
InChIKeyIDSHYMHESUXPNC-KDOFPFPSSA-N
XLogP3.57
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126960
(5R,7S)-5-cyclopropyl-N-(3,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429981
(5S,7R)-5-cyclopropyl-N-(3,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429976
(5R,7R)-5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429902
(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 845440
(5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-N-[(2S)-2-(3,4,5-trimethylpyrazol-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135963787
(5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935869
5-(4-methylphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3134040
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267592
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2266482
(5S,7R)-5-(furan-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135814189

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1079240) is (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C2CC2)N3)cc1OC.
What is the InChIKey of (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IDSHYMHESUXPNC-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-30-16-6-3-12(9-17(16)31-2)7-8-25-20(29)15-11-19-26-14(13-4-5-13)10-18(21(22,23)24)28(19)27-15/h3,6,9,11,13-14,18,26H,4-5,7-8,10H2,1-2H3,(H,25,29)/t14-,18+/m1/s1.
What are the key properties of (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1079240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).