methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate

C20H23N3O3 — CID 46520052

IUPACmethyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C20H23N3O3/c1-26-19(25)20(12-6-3-7-13-20)22-18(24)11-10-16-14-21-23(15-16)17-8-4-2-5-9-17/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,22,24)/b11-10+
InChIKeyYTHNUXOTSDFGAX-ZHACJKMWSA-N
MW353.42 g/mol
LogP2.88
Rot. Bonds5

About methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 46520052) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID46520052
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C20H23N3O3/c1-26-19(25)20(12-6-3-7-13-20)22-18(24)11-10-16-14-21-23(15-16)17-8-4-2-5-9-17/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,22,24)/b11-10+
InChIKeyYTHNUXOTSDFGAX-ZHACJKMWSA-N
XLogP2.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.88
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

N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 55982565
methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 78850276
methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 134003396
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 42891904
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 76869053
methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 26694596

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate (CID 46520052) is methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)CCCCC1.
What is the InChIKey of methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YTHNUXOTSDFGAX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-19(25)20(12-6-3-7-13-20)22-18(24)11-10-16-14-21-23(15-16)17-8-4-2-5-9-17/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,22,24)/b11-10+.
What are the key properties of methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 46520052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).