1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide

C23H26N4O2 — CID 86996216

IUPAC1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H26N4O2/c1-3-17(2)26-23(29)20-11-7-10-19(12-20)13-24-22(28)21-14-25-27(16-21)15-18-8-5-4-6-9-18/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeySEDBFZWIOAICOP-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.39
Rot. Bonds8

About 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide

1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86996216) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86996216
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H26N4O2/c1-3-17(2)26-23(29)20-11-7-10-19(12-20)13-24-22(28)21-14-25-27(16-21)15-18-8-5-4-6-9-18/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeySEDBFZWIOAICOP-UHFFFAOYSA-N
XLogP3.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155945718
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CID 97338785
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
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1-benzyl-N-[[4-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 24504538
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 55798083
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-fluoropyrimidine-2-carboxamide
CID 166272217
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
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1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55798341
N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide
CID 55794894

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide (CID 86996216) is 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is SEDBFZWIOAICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-17(2)26-23(29)20-11-7-10-19(12-20)13-24-22(28)21-14-25-27(16-21)15-18-8-5-4-6-9-18/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86996216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).