N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H20ClF3N4O3 — CID 67379064

IUPACN-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(O)C2CC2)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
InChIInChI=1S/C20H20ClF3N4O3/c1-28-16(14(20(22,23)24)15(27-28)17(29)9-2-3-9)19(31)26-11-6-7-13(21)12(8-11)18(30)25-10-4-5-10/h6-10,17,29H,2-5H2,1H3,(H,25,30)(H,26,31)
InChIKeyBYFNNMHBMGLJFO-UHFFFAOYSA-N
MW456.85 g/mol
LogP3.68
Rot. Bonds6

About N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 67379064) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID67379064
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC NameN-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(O)C2CC2)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
InChIInChI=1S/C20H20ClF3N4O3/c1-28-16(14(20(22,23)24)15(27-28)17(29)9-2-3-9)19(31)26-11-6-7-13(21)12(8-11)18(30)25-10-4-5-10/h6-10,17,29H,2-5H2,1H3,(H,25,30)(H,26,31)
InChIKeyBYFNNMHBMGLJFO-UHFFFAOYSA-N
XLogP3.68
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 67379064) is N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(O)C2CC2)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1.
What is the InChIKey of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BYFNNMHBMGLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-28-16(14(20(22,23)24)15(27-28)17(29)9-2-3-9)19(31)26-11-6-7-13(21)12(8-11)18(30)25-10-4-5-10/h6-10,17,29H,2-5H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 456.85 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 67379064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).