N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide

C31H31N5O2 — CID 58117254

IUPACN-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C1CC=C(C(=O)Nc2cnn(Cc3ccccc3)c2)C=C1C1=Cc2cc(CN3CCNCC3)ccc2C1
InChIInChI=1S/C31H31N5O2/c37-30-9-8-25(31(38)34-28-18-33-36(21-28)20-22-4-2-1-3-5-22)17-29(30)27-15-24-7-6-23(14-26(24)16-27)19-35-12-10-32-11-13-35/h1-8,14,16-18,21,32H,9-13,15,19-20H2,(H,34,38)
InChIKeyGVBASKFYZKYCQA-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.74
Rot. Bonds7

About N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide

N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 58117254) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID58117254
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC NameN-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C1CC=C(C(=O)Nc2cnn(Cc3ccccc3)c2)C=C1C1=Cc2cc(CN3CCNCC3)ccc2C1
InChIInChI=1S/C31H31N5O2/c37-30-9-8-25(31(38)34-28-18-33-36(21-28)20-22-4-2-1-3-5-22)17-29(30)27-15-24-7-6-23(14-26(24)16-27)19-35-12-10-32-11-13-35/h1-8,14,16-18,21,32H,9-13,15,19-20H2,(H,34,38)
InChIKeyGVBASKFYZKYCQA-UHFFFAOYSA-N
XLogP3.74
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide
CID 58117322
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide
CID 58117251
1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 58117388
1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 58117276
N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 58117417
N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 58117239
1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 58117328
N-(1-benzylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60552845
N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 58117422
3,5-diacetamido-N-(1-benzylpyrazol-4-yl)benzamide
CID 60552582
N-(1-benzylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 63006125
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 58117254) is N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide is O=C1CC=C(C(=O)Nc2cnn(Cc3ccccc3)c2)C=C1C1=Cc2cc(CN3CCNCC3)ccc2C1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GVBASKFYZKYCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c37-30-9-8-25(31(38)34-28-18-33-36(21-28)20-22-4-2-1-3-5-22)17-29(30)27-15-24-7-6-23(14-26(24)16-27)19-35-12-10-32-11-13-35/h1-8,14,16-18,21,32H,9-13,15,19-20H2,(H,34,38).
What are the key properties of N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide?
N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 58117254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).