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

C19H16ClF3N4O2S — CID 2884327

IUPAC3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C19H16ClF3N4O2S/c1-30-13-7-3-2-5-10(13)25-18(28)16-15(20)17-24-11(12-6-4-8-29-12)9-14(19(21,22)23)27(17)26-16/h2-8,11,14,24H,9H2,1H3,(H,25,28)
InChIKeyQDVQUHZBIPFPKK-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.76
Rot. Bonds4

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

3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2884327) has the molecular formula C19H16ClF3N4O2S and a molecular weight of 456.88 g/mol. Its IUPAC name is 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2884327
Molecular FormulaC19H16ClF3N4O2S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC Name3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C19H16ClF3N4O2S/c1-30-13-7-3-2-5-10(13)25-18(28)16-15(20)17-24-11(12-6-4-8-29-12)9-14(19(21,22)23)27(17)26-16/h2-8,11,14,24H,9H2,1H3,(H,25,28)
InChIKeyQDVQUHZBIPFPKK-UHFFFAOYSA-N
XLogP5.76
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantylmethyl)-3-chloro-5-(2-furyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3236059
(5S,7R)-3-chloro-5-(2-furyl)-N-(2-thienylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127738
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
(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
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (5-methyl-2-phenyl-2H-pyrazol-3-yl)-amide
CID 654992
5-(2-furyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245996
3-chloro-5-(2-furyl)-N-(2-thienylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883967
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (4-methoxy-phenyl)-amide
CID 651321
[5-(2-furyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroi n-2-yl)]-N-(methylethyl)carboxamide
CID 3148191
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid cycloheptylamide
CID 649527
5-(furan-2-yl)-N-(4-hydroxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 655398

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2884327) is 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CSc1ccccc1NC(=O)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F.
What is the InChIKey of 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QDVQUHZBIPFPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S/c1-30-13-7-3-2-5-10(13)25-18(28)16-15(20)17-24-11(12-6-4-8-29-12)9-14(19(21,22)23)27(17)26-16/h2-8,11,14,24H,9H2,1H3,(H,25,28).
What are the key properties of 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 456.88 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(furan-2-yl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2884327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).