ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate

C11H14ClN3O3 — CID 19263755

IUPACethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C11H14ClN3O3/c1-4-18-9(16)5-7(2)13-11(17)10-8(12)6-15(3)14-10/h5-6H,4H2,1-3H3,(H,13,17)/b7-5+
InChIKeyZZJNVHAOYROFPH-FNORWQNLSA-N
MW271.70 g/mol
LogP1.27
Rot. Bonds4

About ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate

ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate (PubChem CID 19263755) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
PubChem CID19263755
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Nameethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C11H14ClN3O3/c1-4-18-9(16)5-7(2)13-11(17)10-8(12)6-15(3)14-10/h5-6H,4H2,1-3H3,(H,13,17)/b7-5+
InChIKeyZZJNVHAOYROFPH-FNORWQNLSA-N
XLogP1.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.27
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 (E)-3-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19262876
2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482601
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
N-butan-2-yl-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263653
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279135
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 6119427
ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate
CID 19565725
ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea
CID 22301184

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate (CID 19263755) is ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1nn(C)cc1Cl.
What is the InChIKey of ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate?
The InChIKey is ZZJNVHAOYROFPH-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-4-18-9(16)5-7(2)13-11(17)10-8(12)6-15(3)14-10/h5-6H,4H2,1-3H3,(H,13,17)/b7-5+.
What are the key properties of ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate?
ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate has a molecular weight of 271.70 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 19263755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).