(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H18ClF3N4O4 — CID 1127759

IUPAC(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC
InChIInChI=1S/C20H18ClF3N4O4/c1-30-13-6-5-10(8-14(13)31-2)25-19(29)17-16(21)18-26-11(12-4-3-7-32-12)9-15(20(22,23)24)28(18)27-17/h3-8,11,15,26H,9H2,1-2H3,(H,25,29)/t11-,15-/m1/s1
InChIKeyFSLDYVGVIUBFEH-IAQYHMDHSA-N
MW470.84 g/mol
LogP5.06
Rot. Bonds5

About (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1127759) has the molecular formula C20H18ClF3N4O4 and a molecular weight of 470.84 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1127759
Molecular FormulaC20H18ClF3N4O4
Molecular Weight470.84 g/mol
Exact Mass470.10
IUPAC Name(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC
InChIInChI=1S/C20H18ClF3N4O4/c1-30-13-6-5-10(8-14(13)31-2)25-19(29)17-16(21)18-26-11(12-4-3-7-32-12)9-15(20(22,23)24)28(18)27-17/h3-8,11,15,26H,9H2,1-2H3,(H,25,29)/t11-,15-/m1/s1
InChIKeyFSLDYVGVIUBFEH-IAQYHMDHSA-N
XLogP5.06
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7S)-3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013251
(5S,7S)-3-chloro-N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126887
(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127961
N-tert-butyl-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5172428
(5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013850
3-bromo-5-(5-bromofuran-2-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3526479
(5R,7R)-3-chloro-5-(furan-2-yl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772251
(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165791
(5R,7R)-5-(furan-2-yl)-N-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165754
(5R,7R)-N-benzyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127935
[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3653213
(5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013781

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1127759) is (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC.
What is the InChIKey of (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FSLDYVGVIUBFEH-IAQYHMDHSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4/c1-30-13-6-5-10(8-14(13)31-2)25-19(29)17-16(21)18-26-11(12-4-3-7-32-12)9-15(20(22,23)24)28(18)27-17/h3-8,11,15,26H,9H2,1-2H3,(H,25,29)/t11-,15-/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 470.84 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1127759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).