ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

C19H18N4O3 — CID 94130507

IUPACethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)NC1CC1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)17-14(10-13(11-20)18(24)21-15-8-9-15)12-23(22-17)16-6-4-3-5-7-16/h3-7,10,12,15H,2,8-9H2,1H3,(H,21,24)/b13-10+
InChIKeyXQCNEEYULAAEFT-JLHYYAGUSA-N
MW350.38 g/mol
LogP2.23
Rot. Bonds6

About ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 94130507) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
PubChem CID94130507
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)NC1CC1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)17-14(10-13(11-20)18(24)21-15-8-9-15)12-23(22-17)16-6-4-3-5-7-16/h3-7,10,12,15H,2,8-9H2,1H3,(H,21,24)/b13-10+
InChIKeyXQCNEEYULAAEFT-JLHYYAGUSA-N
XLogP2.23
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806289
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 60527561
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 44615239

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (CID 94130507) is ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)NC1CC1.
What is the InChIKey of ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is XQCNEEYULAAEFT-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-19(25)17-14(10-13(11-20)18(24)21-15-8-9-15)12-23(22-17)16-6-4-3-5-7-16/h3-7,10,12,15H,2,8-9H2,1H3,(H,21,24)/b13-10+.
What are the key properties of ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 94130507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).