ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate

C16H16ClN3O3 — CID 108761536

IUPACethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O3/c1-3-23-16(22)13-10-18-20(2)15(13)19-14(21)8-7-11-5-4-6-12(17)9-11/h4-10H,3H2,1-2H3,(H,19,21)/b8-7+
InChIKeySTYIDQPNZLCGKQ-BQYQJAHWSA-N
MW333.78 g/mol
LogP2.90
Rot. Bonds5

About ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761536) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761536
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Nameethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O3/c1-3-23-16(22)13-10-18-20(2)15(13)19-14(21)8-7-11-5-4-6-12(17)9-11/h4-10H,3H2,1-2H3,(H,19,21)/b8-7+
InChIKeySTYIDQPNZLCGKQ-BQYQJAHWSA-N
XLogP2.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.90
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

ethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 17444705
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761554
ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108765260
3-(3-chlorophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 4548014
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
CID 108761416
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
(E)-3-(3-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2591543
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate (CID 108761536) is ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is STYIDQPNZLCGKQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-3-23-16(22)13-10-18-20(2)15(13)19-14(21)8-7-11-5-4-6-12(17)9-11/h4-10H,3H2,1-2H3,(H,19,21)/b8-7+.
What are the key properties of ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 333.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).