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'}

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Related Compounds

8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid
CID 54682796
8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid
CID 54731756
5-(4-chlorophenyl)-4-methyl-1-(4-propoxyphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
CID 12002628
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
5-[3-(4-chlorophenyl)propyl]-2H-tetrazole
CID 69284170
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
5-chloro-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-indazole-3-carboxamide
CID 10404956
N-[2-(4-chlorophenoxy)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 26663251

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).