N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide

C16H19ClFN3O — CID 70780811

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)C)cc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN3O/c1-4-21-15(8-14(20-21)10(2)3)16(22)19-9-11-5-6-13(18)12(17)7-11/h5-8,10H,4,9H2,1-3H3,(H,19,22)
InChIKeyOBYPHYAISSBAKC-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.75
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 70780811) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID70780811
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)C)cc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN3O/c1-4-21-15(8-14(20-21)10(2)3)16(22)19-9-11-5-6-13(18)12(17)7-11/h5-8,10H,4,9H2,1-3H3,(H,19,22)
InChIKeyOBYPHYAISSBAKC-UHFFFAOYSA-N
XLogP3.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 78890944
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
1-ethyl-N-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 38006616
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
ethane;1-ethyl-N-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 176998703
1-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 65109682
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134354
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide (CID 70780811) is N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide is CCn1nc(C(C)C)cc1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is OBYPHYAISSBAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-4-21-15(8-14(20-21)10(2)3)16(22)19-9-11-5-6-13(18)12(17)7-11/h5-8,10H,4,9H2,1-3H3,(H,19,22).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 323.80 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 70780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).