[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium

C28H35N4O4+ — CID 163511584

IUPAC[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
SMILESCCc1nn(-c2ccc([OH2+])cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H34N4O4/c1-2-25-24(18-32(31-25)22-12-14-23(33)15-13-22)27(19-6-4-3-5-7-19)30-21-10-8-20(9-11-21)28(36)29-17-16-26(34)35/h8-15,18-19,27,30,33H,2-7,16-17H2,1H3,(H,29,36)(H,34,35)/p+1
InChIKeyDDDLVLZACSSZPQ-UHFFFAOYSA-O
MW491.61 g/mol
LogP4.81
Rot. Bonds10

About [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium

[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium (PubChem CID 163511584) has the molecular formula C28H35N4O4+ and a molecular weight of 491.61 g/mol. Its IUPAC name is [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium.

Molecular Properties

Compound Name[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
PubChem CID163511584
Molecular FormulaC28H35N4O4+
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC Name[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
SMILESCCc1nn(-c2ccc([OH2+])cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H34N4O4/c1-2-25-24(18-32(31-25)22-12-14-23(33)15-13-22)27(19-6-4-3-5-7-19)30-21-10-8-20(9-11-21)28(36)29-17-16-26(34)35/h8-15,18-19,27,30,33H,2-7,16-17H2,1H3,(H,29,36)(H,34,35)/p+1
InChIKeyDDDLVLZACSSZPQ-UHFFFAOYSA-O
XLogP4.81
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium 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 [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium?
The IUPAC name of [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium (CID 163511584) is [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium.
What is the SMILES notation for [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium?
The canonical SMILES for [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium is CCc1nn(-c2ccc([OH2+])cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium?
The InChIKey is DDDLVLZACSSZPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N4O4/c1-2-25-24(18-32(31-25)22-12-14-23(33)15-13-22)27(19-6-4-3-5-7-19)30-21-10-8-20(9-11-21)28(36)29-17-16-26(34)35/h8-15,18-19,27,30,33H,2-7,16-17H2,1H3,(H,29,36)(H,34,35)/p+1.
What are the key properties of [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium?
[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium has a molecular weight of 491.61 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium is sourced from PubChem (CID 163511584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).