N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C15H17ClFN3O — CID 136558217

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(C)c2ccc(F)c(Cl)c2)n(C)n1
InChIInChI=1S/C15H17ClFN3O/c1-4-11-8-14(20(3)19-11)15(21)18-9(2)10-5-6-13(17)12(16)7-10/h5-9H,4H2,1-3H3,(H,18,21)
InChIKeyAJAKBZVAOANYAH-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.27
Rot. Bonds4

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 136558217) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID136558217
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(C)c2ccc(F)c(Cl)c2)n(C)n1
InChIInChI=1S/C15H17ClFN3O/c1-4-11-8-14(20(3)19-11)15(21)18-9(2)10-5-6-13(17)12(16)7-10/h5-9H,4H2,1-3H3,(H,18,21)
InChIKeyAJAKBZVAOANYAH-UHFFFAOYSA-N
XLogP3.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 103042823
3-ethyl-N-[2-(4-fluorophenyl)propyl]-1-methylpyrazole-5-carboxamide
CID 110279591
N-[1-(2-aminophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121687
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
(2R)-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 66120326
5-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-2-fluorobenzamide
CID 60674629
N-(2-chloropropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114296603
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110904151
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43204543
2-amino-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpentanamide
CID 119745685
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 47071121
N-[1-(3,4-dichlorophenyl)ethyl]-2-fluoro-5-methylbenzamide
CID 62513333

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 136558217) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NC(C)c2ccc(F)c(Cl)c2)n(C)n1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is AJAKBZVAOANYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-4-11-8-14(20(3)19-11)15(21)18-9(2)10-5-6-13(17)12(16)7-10/h5-9H,4H2,1-3H3,(H,18,21).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 309.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 136558217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).