methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate

C15H16N4O4 — CID 133423198

IUPACmethyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Nc2cc(C)n(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O4/c1-10-8-14(17-18(10)2)16-12-6-4-11(5-7-15(20)23-3)9-13(12)19(21)22/h4-9H,1-3H3,(H,16,17)/b7-5+
InChIKeyIMJBPDUHZXFLIR-FNORWQNLSA-N
MW316.32 g/mol
LogP2.57
Rot. Bonds5

About methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate (PubChem CID 133423198) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate
PubChem CID133423198
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Nc2cc(C)n(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O4/c1-10-8-14(17-18(10)2)16-12-6-4-11(5-7-15(20)23-3)9-13(12)19(21)22/h4-9H,1-3H3,(H,16,17)/b7-5+
InChIKeyIMJBPDUHZXFLIR-FNORWQNLSA-N
XLogP2.57
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
CID 133277107
1,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 133423152
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830
methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95278467
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133347863

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate (CID 133423198) is methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Nc2cc(C)n(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is IMJBPDUHZXFLIR-FNORWQNLSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-10-8-14(17-18(10)2)16-12-6-4-11(5-7-15(20)23-3)9-13(12)19(21)22/h4-9H,1-3H3,(H,16,17)/b7-5+.
What are the key properties of methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 316.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133423198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).