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

C18H13Cl2F3N4O2 — CID 3133915

IUPAC3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C18H13Cl2F3N4O2/c19-9-3-5-10(6-4-9)24-17(28)15-14(20)16-25-11(12-2-1-7-29-12)8-13(18(21,22)23)27(16)26-15/h1-7,11,13,25H,8H2,(H,24,28)
InChIKeyRRBJRSVJBNKOIJ-UHFFFAOYSA-N
MW445.23 g/mol
LogP5.70
Rot. Bonds3

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

3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133915) has the molecular formula C18H13Cl2F3N4O2 and a molecular weight of 445.23 g/mol. Its IUPAC name is 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133915
Molecular FormulaC18H13Cl2F3N4O2
Molecular Weight445.23 g/mol
Exact Mass444.04
IUPAC Name3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIInChI=1S/C18H13Cl2F3N4O2/c19-9-3-5-10(6-4-9)24-17(28)15-14(20)16-25-11(12-2-1-7-29-12)8-13(18(21,22)23)27(16)26-15/h1-7,11,13,25H,8H2,(H,24,28)
InChIKeyRRBJRSVJBNKOIJ-UHFFFAOYSA-N
XLogP5.70
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.23
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 653390
7-[chloro(difluoro)methyl]-N-(2,4-difluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045066
7-[chloro(difluoro)methyl]-N-(2,5-difluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045170
3-chloro-5-(2-furanyl)-N-propan-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1068704
N-(1-adamantylmethyl)-3-chloro-5-(2-furyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3236059
7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-(tetrahydrofuran-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3962313
(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
N-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4182109
3-chloro-N-(3-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113754
3-chloro-N-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113773
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-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133915) is 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F.
What is the InChIKey of 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RRBJRSVJBNKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2/c19-9-3-5-10(6-4-9)24-17(28)15-14(20)16-25-11(12-2-1-7-29-12)8-13(18(21,22)23)27(16)26-15/h1-7,11,13,25H,8H2,(H,24,28).
What are the key properties of 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 445.23 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).