4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid

C32H31Cl2N5O2 — CID 71463559

IUPAC4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n3CCCNC2CCCCC2)cc1
InChIInChI=1S/C32H31Cl2N5O2/c33-26-13-11-23(17-27(26)34)30-25(19-36-38-30)31-37-28-18-22(20-7-9-21(10-8-20)32(40)41)12-14-29(28)39(31)16-4-15-35-24-5-2-1-3-6-24/h7-14,17-19,24,35H,1-6,15-16H2,(H,36,38)(H,40,41)
InChIKeyWOIQDWWCKVIOSB-UHFFFAOYSA-N
MW588.54 g/mol
LogP8.08
Rot. Bonds9

About 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid

4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (PubChem CID 71463559) has the molecular formula C32H31Cl2N5O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
PubChem CID71463559
Molecular FormulaC32H31Cl2N5O2
Molecular Weight588.54 g/mol
Exact Mass587.19
IUPAC Name4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n3CCCNC2CCCCC2)cc1
InChIInChI=1S/C32H31Cl2N5O2/c33-26-13-11-23(17-27(26)34)30-25(19-36-38-30)31-37-28-18-22(20-7-9-21(10-8-20)32(40)41)12-14-29(28)39(31)16-4-15-35-24-5-2-1-3-6-24/h7-14,17-19,24,35H,1-6,15-16H2,(H,36,38)(H,40,41)
InChIKeyWOIQDWWCKVIOSB-UHFFFAOYSA-N
XLogP8.08
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (CID 71463559) is 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n3CCCNC2CCCCC2)cc1.
What is the InChIKey of 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The InChIKey is WOIQDWWCKVIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O2/c33-26-13-11-23(17-27(26)34)30-25(19-36-38-30)31-37-28-18-22(20-7-9-21(10-8-20)32(40)41)12-14-29(28)39(31)16-4-15-35-24-5-2-1-3-6-24/h7-14,17-19,24,35H,1-6,15-16H2,(H,36,38)(H,40,41).
What are the key properties of 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid has a molecular weight of 588.54 g/mol, XLogP of 8.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyclohexylamino)propyl]-2-[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 71463559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).