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

C19H16ClF3N4O2 — CID 4182109

IUPACN-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C19H16ClF3N4O2/c1-10-4-5-11(20)7-13(10)26-18(28)12-9-24-27-16(19(21,22)23)8-14(25-17(12)27)15-3-2-6-29-15/h2-7,9,14,16,25H,8H2,1H3,(H,26,28)
InChIKeyMVUUOFFQPAWTMQ-UHFFFAOYSA-N
MW424.81 g/mol
LogP5.35
Rot. Bonds3

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

N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4182109) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4182109
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC NameN-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C19H16ClF3N4O2/c1-10-4-5-11(20)7-13(10)26-18(28)12-9-24-27-16(19(21,22)23)8-14(25-17(12)27)15-3-2-6-29-15/h2-7,9,14,16,25H,8H2,1H3,(H,26,28)
InChIKeyMVUUOFFQPAWTMQ-UHFFFAOYSA-N
XLogP5.35
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4182109) is N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MVUUOFFQPAWTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-10-4-5-11(20)7-13(10)26-18(28)12-9-24-27-16(19(21,22)23)8-14(25-17(12)27)15-3-2-6-29-15/h2-7,9,14,16,25H,8H2,1H3,(H,26,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 424.81 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).