1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide

C21H21ClFN3O2 — CID 19268710

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2ccc(F)c(Cl)c2)n1)c1ccc(C)cc1
InChIInChI=1S/C21H21ClFN3O2/c1-3-19(15-6-4-14(2)5-7-15)24-21(27)20-10-11-26(25-20)13-28-16-8-9-18(23)17(22)12-16/h4-12,19H,3,13H2,1-2H3,(H,24,27)
InChIKeyJYXOVUGOYHJGKE-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.90
Rot. Bonds7

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide (PubChem CID 19268710) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
PubChem CID19268710
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2ccc(F)c(Cl)c2)n1)c1ccc(C)cc1
InChIInChI=1S/C21H21ClFN3O2/c1-3-19(15-6-4-14(2)5-7-15)24-21(27)20-10-11-26(25-20)13-28-16-8-9-18(23)17(22)12-16/h4-12,19H,3,13H2,1-2H3,(H,24,27)
InChIKeyJYXOVUGOYHJGKE-UHFFFAOYSA-N
XLogP4.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268711
1-[(2,5-dimethylphenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19272828
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275324
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19268854
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277743
1-(phenoxymethyl)-N-(1-phenylpropyl)pyrazole-3-carboxamide
CID 19271107
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19268738
1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
CID 110278445
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
1-[(3-chloro-4-fluorophenoxy)methyl]-N-pyridin-3-ylpyrazole-3-carboxamide
CID 4774955

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide (CID 19268710) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide is CCC(NC(=O)c1ccn(COc2ccc(F)c(Cl)c2)n1)c1ccc(C)cc1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide?
The InChIKey is JYXOVUGOYHJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-3-19(15-6-4-14(2)5-7-15)24-21(27)20-10-11-26(25-20)13-28-16-8-9-18(23)17(22)12-16/h4-12,19H,3,13H2,1-2H3,(H,24,27).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide?
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).