N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide

C13H13ClFN3O — CID 19336125

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCCC(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H13ClFN3O/c1-2-13(19)17-11-6-16-18(8-11)7-9-3-4-10(15)5-12(9)14/h3-6,8H,2,7H2,1H3,(H,17,19)
InChIKeyMGLZUFFZQGCEGE-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.07
Rot. Bonds4

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19336125) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
PubChem CID19336125
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCCC(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H13ClFN3O/c1-2-13(19)17-11-6-16-18(8-11)7-9-3-4-10(15)5-12(9)14/h3-6,8H,2,7H2,1H3,(H,17,19)
InChIKeyMGLZUFFZQGCEGE-UHFFFAOYSA-N
XLogP3.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19343967
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19343957
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530592
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267705

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19336125) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide is CCC(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide?
The InChIKey is MGLZUFFZQGCEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-2-13(19)17-11-6-16-18(8-11)7-9-3-4-10(15)5-12(9)14/h3-6,8H,2,7H2,1H3,(H,17,19).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 281.72 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19336125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).