1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide

C25H27ClN6O4 — CID 101158721

IUPAC1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide
SMILESO=C(Nc1ccc(OCCCCCCCc2nn[nH]n2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H27ClN6O4/c26-17-7-11-19(12-8-17)32-16-21(33)23(25(32)35)24(34)27-18-9-13-20(14-10-18)36-15-5-3-1-2-4-6-22-28-30-31-29-22/h7-14,33H,1-6,15-16H2,(H,27,34)(H,28,29,30,31)
InChIKeyPXWKGAPKBGKSHZ-UHFFFAOYSA-N
MW510.98 g/mol
LogP4.22
Rot. Bonds12

About 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide

1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide (PubChem CID 101158721) has the molecular formula C25H27ClN6O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide
PubChem CID101158721
Molecular FormulaC25H27ClN6O4
Molecular Weight510.98 g/mol
Exact Mass510.18
IUPAC Name1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide
SMILESO=C(Nc1ccc(OCCCCCCCc2nn[nH]n2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H27ClN6O4/c26-17-7-11-19(12-8-17)32-16-21(33)23(25(32)35)24(34)27-18-9-13-20(14-10-18)36-15-5-3-1-2-4-6-22-28-30-31-29-22/h7-14,33H,1-6,15-16H2,(H,27,34)(H,28,29,30,31)
InChIKeyPXWKGAPKBGKSHZ-UHFFFAOYSA-N
XLogP4.22
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide (CID 101158721) is 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide is O=C(Nc1ccc(OCCCCCCCc2nn[nH]n2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide?
The InChIKey is PXWKGAPKBGKSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4/c26-17-7-11-19(12-8-17)32-16-21(33)23(25(32)35)24(34)27-18-9-13-20(14-10-18)36-15-5-3-1-2-4-6-22-28-30-31-29-22/h7-14,33H,1-6,15-16H2,(H,27,34)(H,28,29,30,31).
What are the key properties of 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide?
1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide has a molecular weight of 510.98 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide is sourced from PubChem (CID 101158721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).