azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane

C30H34N5O2P — CID 4164849

IUPACazepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane
SMILESCc1ccc([N+](=O)[O-])cc1N=P(c1ccccc1)(c1c(C)nn(-c2ccccc2)c1C)N1CCCCCC1
InChIInChI=1S/C30H34N5O2P/c1-23-18-19-27(35(36)37)22-29(23)32-38(28-16-10-7-11-17-28,33-20-12-4-5-13-21-33)30-24(2)31-34(25(30)3)26-14-8-6-9-15-26/h6-11,14-19,22H,4-5,12-13,20-21H2,1-3H3
InChIKeyQRGAKIKQBSDWHS-UHFFFAOYSA-N
MW527.61 g/mol
LogP6.98
Rot. Bonds6

About azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane

azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane (PubChem CID 4164849) has the molecular formula C30H34N5O2P and a molecular weight of 527.61 g/mol. Its IUPAC name is azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane.

Molecular Properties

Compound Nameazepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane
PubChem CID4164849
Molecular FormulaC30H34N5O2P
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Nameazepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane
SMILESCc1ccc([N+](=O)[O-])cc1N=P(c1ccccc1)(c1c(C)nn(-c2ccccc2)c1C)N1CCCCCC1
InChIInChI=1S/C30H34N5O2P/c1-23-18-19-27(35(36)37)22-29(23)32-38(28-16-10-7-11-17-28,33-20-12-4-5-13-21-33)30-24(2)31-34(25(30)3)26-14-8-6-9-15-26/h6-11,14-19,22H,4-5,12-13,20-21H2,1-3H3
InChIKeyQRGAKIKQBSDWHS-UHFFFAOYSA-N
XLogP6.98
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane 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 azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane?
The IUPAC name of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane (CID 4164849) is azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane.
What is the SMILES notation for azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane?
The canonical SMILES for azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane is Cc1ccc([N+](=O)[O-])cc1N=P(c1ccccc1)(c1c(C)nn(-c2ccccc2)c1C)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane?
The InChIKey is QRGAKIKQBSDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N5O2P/c1-23-18-19-27(35(36)37)22-29(23)32-38(28-16-10-7-11-17-28,33-20-12-4-5-13-21-33)30-24(2)31-34(25(30)3)26-14-8-6-9-15-26/h6-11,14-19,22H,4-5,12-13,20-21H2,1-3H3.
What are the key properties of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane?
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane has a molecular weight of 527.61 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)-(2-methyl-5-nitrophenyl)imino-phenyl-λ5-phosphane is sourced from PubChem (CID 4164849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).