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

C20H28ClN3O — CID 14460836

IUPAC4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCCCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C20H28ClN3O/c1-4-6-7-8-9-15-10-12-16(13-11-15)14-22-20(25)19-18(21)17(5-2)23-24(19)3/h10-13H,4-9,14H2,1-3H3,(H,22,25)
InChIKeyVEDAMWRILVNILN-UHFFFAOYSA-N
MW361.92 g/mol
LogP4.69
Rot. Bonds9

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

4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 14460836) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
PubChem CID14460836
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCCCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C20H28ClN3O/c1-4-6-7-8-9-15-10-12-16(13-11-15)14-22-20(25)19-18(21)17(5-2)23-24(19)3/h10-13H,4-9,14H2,1-3H3,(H,22,25)
InChIKeyVEDAMWRILVNILN-UHFFFAOYSA-N
XLogP4.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one
CID 158717413
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate
CID 15008453
N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 143095035
4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
4-chloro-3-ethyl-1-methyl-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrazole-5-carboxamide
CID 141476995
N-benzyl-N-butyl-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 142658870
N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide
CID 167119871
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 59678617

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide (CID 14460836) is 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide is CCCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1.
What is the InChIKey of 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is VEDAMWRILVNILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O/c1-4-6-7-8-9-15-10-12-16(13-11-15)14-22-20(25)19-18(21)17(5-2)23-24(19)3/h10-13H,4-9,14H2,1-3H3,(H,22,25).
What are the key properties of 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide?
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 361.92 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 14460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).