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

C18H19Cl2F3N4O — CID 3133969

IUPACN-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCC(C)NC(=O)c1nn2c(c1Cl)NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C18H19Cl2F3N4O/c1-3-9(2)24-17(28)15-14(20)16-25-12(10-4-6-11(19)7-5-10)8-13(18(21,22)23)27(16)26-15/h4-7,9,12-13,25H,3,8H2,1-2H3,(H,24,28)
InChIKeySDYDJBWUOMWXJC-UHFFFAOYSA-N
MW435.28 g/mol
LogP5.38
Rot. Bonds4

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

N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133969) has the molecular formula C18H19Cl2F3N4O and a molecular weight of 435.28 g/mol. Its IUPAC name is N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133969
Molecular FormulaC18H19Cl2F3N4O
Molecular Weight435.28 g/mol
Exact Mass434.09
IUPAC NameN-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCC(C)NC(=O)c1nn2c(c1Cl)NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C18H19Cl2F3N4O/c1-3-9(2)24-17(28)15-14(20)16-25-12(10-4-6-11(19)7-5-10)8-13(18(21,22)23)27(16)26-15/h4-7,9,12-13,25H,3,8H2,1-2H3,(H,24,28)
InChIKeySDYDJBWUOMWXJC-UHFFFAOYSA-N
XLogP5.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133969) is N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCC(C)NC(=O)c1nn2c(c1Cl)NC(c1ccc(Cl)cc1)CC2C(F)(F)F.
What is the InChIKey of N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SDYDJBWUOMWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O/c1-3-9(2)24-17(28)15-14(20)16-25-12(10-4-6-11(19)7-5-10)8-13(18(21,22)23)27(16)26-15/h4-7,9,12-13,25H,3,8H2,1-2H3,(H,24,28).
What are the key properties of N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).