N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide

C23H22N6O — CID 170746062

IUPACN-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccc4c(c3)CCC4C#N)c2)cc1
InChIInChI=1S/C23H22N6O/c24-10-19-7-6-18-9-16(3-8-21(18)19)13-29-14-20(12-28-29)23(30)27-11-15-1-4-17(5-2-15)22(25)26/h1-5,8-9,12,14,19H,6-7,11,13H2,(H3,25,26)(H,27,30)
InChIKeySLFWNEFBAZSSHG-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.70
Rot. Bonds6

About N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide (PubChem CID 170746062) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide
PubChem CID170746062
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccc4c(c3)CCC4C#N)c2)cc1
InChIInChI=1S/C23H22N6O/c24-10-19-7-6-18-9-16(3-8-21(18)19)13-29-14-20(12-28-29)23(30)27-11-15-1-4-17(5-2-15)22(25)26/h1-5,8-9,12,14,19H,6-7,11,13H2,(H3,25,26)(H,27,30)
InChIKeySLFWNEFBAZSSHG-UHFFFAOYSA-N
XLogP2.70
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
CID 149436505
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CID 140757507
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CID 79155826
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide (CID 170746062) is N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccc4c(c3)CCC4C#N)c2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is SLFWNEFBAZSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-10-19-7-6-18-9-16(3-8-21(18)19)13-29-14-20(12-28-29)23(30)27-11-15-1-4-17(5-2-15)22(25)26/h1-5,8-9,12,14,19H,6-7,11,13H2,(H3,25,26)(H,27,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-1-[(1-cyano-2,3-dihydro-1H-inden-5-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 170746062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).