methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate

C15H15N3O3 — CID 8810757

IUPACmethyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccn(C)n2)cc1
InChIInChI=1S/C15H15N3O3/c1-18-10-9-13(17-18)16-14(19)8-5-11-3-6-12(7-4-11)15(20)21-2/h3-10H,1-2H3,(H,16,17,19)/b8-5+
InChIKeyKZAVEYCNSAJBOE-VMPITWQZSA-N
MW285.30 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 8810757) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID8810757
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccn(C)n2)cc1
InChIInChI=1S/C15H15N3O3/c1-18-10-9-13(17-18)16-14(19)8-5-11-3-6-12(7-4-11)15(20)21-2/h3-10H,1-2H3,(H,16,17,19)/b8-5+
InChIKeyKZAVEYCNSAJBOE-VMPITWQZSA-N
XLogP1.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate
CID 55536417
N-cyclopropyl-4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35747688
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 18092760
4-[(E)-methoxyiminomethyl]-N-(1-methylpyrazol-3-yl)benzamide
CID 134026280
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61205448
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
methyl N-(1-methylpyrazol-3-yl)carbamate
CID 12774707
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
(E)-N-(1-methylpyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617501

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate (CID 8810757) is methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccn(C)n2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is KZAVEYCNSAJBOE-VMPITWQZSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18-10-9-13(17-18)16-14(19)8-5-11-3-6-12(7-4-11)15(20)21-2/h3-10H,1-2H3,(H,16,17,19)/b8-5+.
What are the key properties of methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 285.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8810757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).