2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide

C21H20ClF4N3O2 — CID 58542557

IUPAC2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
SMILESCn1nc(C(F)C2CC2)c(C(F)(F)F)c1C(=O)Cc1ccc(Cl)c(C(=O)NC2CC2)c1
InChIInChI=1S/C21H20ClF4N3O2/c1-29-19(16(21(24,25)26)18(28-29)17(23)11-3-4-11)15(30)9-10-2-7-14(22)13(8-10)20(31)27-12-5-6-12/h2,7-8,11-12,17H,3-6,9H2,1H3,(H,27,31)
InChIKeyZGZXDQDVCXUXLG-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.83
Rot. Bonds7

About 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide

2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide (PubChem CID 58542557) has the molecular formula C21H20ClF4N3O2 and a molecular weight of 457.86 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
PubChem CID58542557
Molecular FormulaC21H20ClF4N3O2
Molecular Weight457.86 g/mol
Exact Mass457.12
IUPAC Name2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
SMILESCn1nc(C(F)C2CC2)c(C(F)(F)F)c1C(=O)Cc1ccc(Cl)c(C(=O)NC2CC2)c1
InChIInChI=1S/C21H20ClF4N3O2/c1-29-19(16(21(24,25)26)18(28-29)17(23)11-3-4-11)15(30)9-10-2-7-14(22)13(8-10)20(31)27-12-5-6-12/h2,7-8,11-12,17H,3-6,9H2,1H3,(H,27,31)
InChIKeyZGZXDQDVCXUXLG-UHFFFAOYSA-N
XLogP4.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 67379064
2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
CID 159057885
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
CID 58542555
2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 58542583
2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
CID 160521072
tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
CID 159157407
2-chloro-N-[4-[(3,4-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358855
2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283611
[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite
CID 129306002
2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide
CID 126498372
N-cyclopropyl-2-(3,4-dichlorophenyl)acetamide
CID 2682748
N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
CID 130372110

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide (CID 58542557) is 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide is Cn1nc(C(F)C2CC2)c(C(F)(F)F)c1C(=O)Cc1ccc(Cl)c(C(=O)NC2CC2)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide?
The InChIKey is ZGZXDQDVCXUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O2/c1-29-19(16(21(24,25)26)18(28-29)17(23)11-3-4-11)15(30)9-10-2-7-14(22)13(8-10)20(31)27-12-5-6-12/h2,7-8,11-12,17H,3-6,9H2,1H3,(H,27,31).
What are the key properties of 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide?
2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide has a molecular weight of 457.86 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 58542557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).