N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide

C28H25N3O — CID 118438364

IUPACN-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-n2nc(C)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C28H25N3O/c1-3-6-28(32)29-23-13-15-24(16-14-23)31-27(17-19(2)30-31)22-12-11-21-10-9-20-7-4-5-8-25(20)26(21)18-22/h4-5,7-18H,3,6H2,1-2H3,(H,29,32)
InChIKeyQBZZTTILFPNERQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP6.89
Rot. Bonds5

About N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide

N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide (PubChem CID 118438364) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide
PubChem CID118438364
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC NameN-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-n2nc(C)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C28H25N3O/c1-3-6-28(32)29-23-13-15-24(16-14-23)31-27(17-19(2)30-31)22-12-11-21-10-9-20-7-4-5-8-25(20)26(21)18-22/h4-5,7-18H,3,6H2,1-2H3,(H,29,32)
InChIKeyQBZZTTILFPNERQ-UHFFFAOYSA-N
XLogP6.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide
CID 86280747
4-(3-methyl-5-phenylpyrazol-1-yl)-N-(4-phenyldiazenylphenyl)benzamide
CID 4862205
4-(3,5-dimethylpyrazol-1-yl)-N-naphthalen-2-ylbenzamide
CID 2353958
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
3-amino-N-[4-[5-dibenzofuran-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56670354
N-phenazin-2-ylbutanamide
CID 73349412
4-(3,5-dimethylpyrazol-1-yl)-N'-(2-naphthalen-1-ylacetyl)benzohydrazide
CID 55495546
N,N-diethyl-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862170
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide?
The IUPAC name of N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide (CID 118438364) is N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide.
What is the SMILES notation for N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide?
The canonical SMILES for N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide is CCCC(=O)Nc1ccc(-n2nc(C)cc2-c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide?
The InChIKey is QBZZTTILFPNERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-3-6-28(32)29-23-13-15-24(16-14-23)31-27(17-19(2)30-31)22-12-11-21-10-9-20-7-4-5-8-25(20)26(21)18-22/h4-5,7-18H,3,6H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide?
N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide has a molecular weight of 419.53 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 118438364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).