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

C20H18ClF3N4O2 — CID 3133988

IUPAC3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3N2)cc1
InChIInChI=1S/C20H18ClF3N4O2/c1-11-4-6-12(7-5-11)14-9-15(20(22,23)24)28-18(26-14)16(21)17(27-28)19(29)25-10-13-3-2-8-30-13/h2-8,14-15,26H,9-10H2,1H3,(H,25,29)
InChIKeyJAWYITGVFTYRFB-UHFFFAOYSA-N
MW438.84 g/mol
LogP5.03
Rot. Bonds4

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

3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133988) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133988
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3N2)cc1
InChIInChI=1S/C20H18ClF3N4O2/c1-11-4-6-12(7-5-11)14-9-15(20(22,23)24)28-18(26-14)16(21)17(27-28)19(29)25-10-13-3-2-8-30-13/h2-8,14-15,26H,9-10H2,1H3,(H,25,29)
InChIKeyJAWYITGVFTYRFB-UHFFFAOYSA-N
XLogP5.03
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]furan-2-carboxamide
CID 2812003
3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654090
N-(1-adamantylmethyl)-3-chloro-5-(2-furyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3236059
3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245653
N-(2-furylmethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 659919
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (4-ethoxy-phenyl)-amide
CID 645018
N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 646398
5-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030
5-(3,4-dichlorophenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 652505
(5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
CID 653854
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid methyl-phenyl-amide
CID 654439
N-(3-chlorobenzyl)-5-(2-furyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2982445

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133988) is 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3N2)cc1.
What is the InChIKey of 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JAWYITGVFTYRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-11-4-6-12(7-5-11)14-9-15(20(22,23)24)28-18(26-14)16(21)17(27-28)19(29)25-10-13-3-2-8-30-13/h2-8,14-15,26H,9-10H2,1H3,(H,25,29).
What are the key properties of 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 438.84 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).