1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid

C14H18ClN3O3 — CID 77024938

IUPAC1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H18ClN3O3/c1-9-10(12(15)17(3)16-9)5-6-11(19)18-8-4-7-14(18,2)13(20)21/h5-6H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyJIQJDEXHLSISKJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.86
Rot. Bonds3

About 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 77024938) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID77024938
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H18ClN3O3/c1-9-10(12(15)17(3)16-9)5-6-11(19)18-8-4-7-14(18,2)13(20)21/h5-6H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyJIQJDEXHLSISKJ-UHFFFAOYSA-N
XLogP1.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024920
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3833187
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 124697170
1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351015
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
CID 91943215
2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 77024925
8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166224647
(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513546
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021928
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900590
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 77024938) is 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid is Cc1nn(C)c(Cl)c1C=CC(=O)N1CCCC1(C)C(=O)O.
What is the InChIKey of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is JIQJDEXHLSISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-10(12(15)17(3)16-9)5-6-11(19)18-8-4-7-14(18,2)13(20)21/h5-6H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77024938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).