N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide

C26H21N11O — CID 23646205

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C26H21N11O/c27-25(28)17-4-3-5-21(12-17)37-24(13-19(32-37)14-35-16-30-33-34-35)26(38)31-18-8-10-20(11-9-18)36-15-29-22-6-1-2-7-23(22)36/h1-13,15-16H,14H2,(H3,27,28)(H,31,38)
InChIKeyBYZNFHGPFLCXLX-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.78
Rot. Bonds7

About N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide

N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide (PubChem CID 23646205) has the molecular formula C26H21N11O and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide
PubChem CID23646205
Molecular FormulaC26H21N11O
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C26H21N11O/c27-25(28)17-4-3-5-21(12-17)37-24(13-19(32-37)14-35-16-30-33-34-35)26(38)31-18-8-10-20(11-9-18)36-15-29-22-6-1-2-7-23(22)36/h1-13,15-16H,14H2,(H3,27,28)(H,31,38)
InChIKeyBYZNFHGPFLCXLX-UHFFFAOYSA-N
XLogP2.78
TPSA158.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide (CID 23646205) is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is BYZNFHGPFLCXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N11O/c27-25(28)17-4-3-5-21(12-17)37-24(13-19(32-37)14-35-16-30-33-34-35)26(38)31-18-8-10-20(11-9-18)36-15-29-22-6-1-2-7-23(22)36/h1-13,15-16H,14H2,(H3,27,28)(H,31,38).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(tetrazol-1-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).