N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

C29H28N4O2 — CID 55651831

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C29H28N4O2/c1-20-15-26(20)29(35)31-25-14-8-13-23(16-25)28(34)30-17-24-19-33(18-21-9-4-2-5-10-21)32-27(24)22-11-6-3-7-12-22/h2-14,16,19-20,26H,15,17-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyAERDMOBCPRFIHC-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.12
Rot. Bonds8

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (PubChem CID 55651831) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
PubChem CID55651831
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C29H28N4O2/c1-20-15-26(20)29(35)31-25-14-8-13-23(16-25)28(34)30-17-24-19-33(18-21-9-4-2-5-10-21)32-27(24)22-11-6-3-7-12-22/h2-14,16,19-20,26H,15,17-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyAERDMOBCPRFIHC-UHFFFAOYSA-N
XLogP5.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(methanesulfonamido)benzamide
CID 24610626
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
(2S,4S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619392
N-[[2-(ethoxymethyl)phenyl]methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 47028913
3-[(2-methylcyclopropanecarbonyl)amino]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517981
3-[(2-methylcyclopropanecarbonyl)amino]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55714267
5-[[[3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]methyl]furan-2-carboxylic acid
CID 129466587
5-[[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]methyl]furan-2-carboxylic acid
CID 129466586
4-acetyl-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 24616530
N-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55651098
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (CID 55651831) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is CC1CC1C(=O)Nc1cccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The InChIKey is AERDMOBCPRFIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-20-15-26(20)29(35)31-25-14-8-13-23(16-25)28(34)30-17-24-19-33(18-21-9-4-2-5-10-21)32-27(24)22-11-6-3-7-12-22/h2-14,16,19-20,26H,15,17-18H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 464.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 55651831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).