methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate

C20H22ClN3O3 — CID 78779888

IUPACmethyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2c(C)nn(-c3ccccc3)c2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c1-14-17(19(21)24(22-14)16-6-4-3-5-7-16)8-9-18(25)23-12-10-15(11-13-23)20(26)27-2/h3-9,15H,10-13H2,1-2H3
InChIKeyOGWFSBKZIDBWCT-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.26
Rot. Bonds4

About methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 78779888) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID78779888
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2c(C)nn(-c3ccccc3)c2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c1-14-17(19(21)24(22-14)16-6-4-3-5-7-16)8-9-18(25)23-12-10-15(11-13-23)20(26)27-2/h3-9,15H,10-13H2,1-2H3
InChIKeyOGWFSBKZIDBWCT-UHFFFAOYSA-N
XLogP3.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 103599769
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796371
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591045
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 78850276
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate (CID 78779888) is methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C=Cc2c(C)nn(-c3ccccc3)c2Cl)CC1.
What is the InChIKey of methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is OGWFSBKZIDBWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-17(19(21)24(22-14)16-6-4-3-5-7-16)8-9-18(25)23-12-10-15(11-13-23)20(26)27-2/h3-9,15H,10-13H2,1-2H3.
What are the key properties of methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78779888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).