N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide

C29H38N4O — CID 46295820

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN(C)C2CCCCC2)cc1
InChIInChI=1S/C29H38N4O/c1-23-14-16-24(17-15-23)29-25(22-33(31-29)27-12-7-4-8-13-27)18-19-28(34)30-20-9-21-32(2)26-10-5-3-6-11-26/h4,7-8,12-17,22,26H,3,5-6,9-11,18-21H2,1-2H3,(H,30,34)
InChIKeyHZXSUZLJMGCWKL-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.55
Rot. Bonds10

About N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide

N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide (PubChem CID 46295820) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
PubChem CID46295820
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN(C)C2CCCCC2)cc1
InChIInChI=1S/C29H38N4O/c1-23-14-16-24(17-15-23)29-25(22-33(31-29)27-12-7-4-8-13-27)18-19-28(34)30-20-9-21-32(2)26-10-5-3-6-11-26/h4,7-8,12-17,22,26H,3,5-6,9-11,18-21H2,1-2H3,(H,30,34)
InChIKeyHZXSUZLJMGCWKL-UHFFFAOYSA-N
XLogP5.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide (CID 46295820) is N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide is Cc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN(C)C2CCCCC2)cc1.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
The InChIKey is HZXSUZLJMGCWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-23-14-16-24(17-15-23)29-25(22-33(31-29)27-12-7-4-8-13-27)18-19-28(34)30-20-9-21-32(2)26-10-5-3-6-11-26/h4,7-8,12-17,22,26H,3,5-6,9-11,18-21H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide has a molecular weight of 458.65 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide is sourced from PubChem (CID 46295820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).