N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide

C22H23ClN4O2 — CID 55781798

IUPACN-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C22H23ClN4O2/c1-3-5-21(28)26-18-10-8-16(9-11-18)13-24-22(29)20-14-25-27(15(20)2)19-7-4-6-17(23)12-19/h4,6-12,14H,3,5,13H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyZSRCRVKTUSLXLT-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.50
Rot. Bonds7

About N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide

N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 55781798) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID55781798
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C22H23ClN4O2/c1-3-5-21(28)26-18-10-8-16(9-11-18)13-24-22(29)20-14-25-27(15(20)2)19-7-4-6-17(23)12-19/h4,6-12,14H,3,5,13H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyZSRCRVKTUSLXLT-UHFFFAOYSA-N
XLogP4.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 46456405
1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 36747874
ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55782932
N-[(4-carbamoylphenyl)methyl]-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46589750
1-(3-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyrazole-4-carboxamide
CID 55912385
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
N-[(3-acetamidophenyl)methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 39575068
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
5-methyl-1-phenyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 46139091
N-[4-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111358438

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide (CID 55781798) is N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide is CCCC(=O)Nc1ccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is ZSRCRVKTUSLXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-3-5-21(28)26-18-10-8-16(9-11-18)13-24-22(29)20-14-25-27(15(20)2)19-7-4-6-17(23)12-19/h4,6-12,14H,3,5,13H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55781798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).