3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one

C16H21ClN4O2 — CID 3833187

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)C1(C)CC1
InChIInChI=1S/C16H21ClN4O2/c1-11-12(14(17)19(3)18-11)5-6-13(22)20-9-4-10-21(20)15(23)16(2)7-8-16/h5-6H,4,7-10H2,1-3H3
InChIKeyWKDXRLUZBZYEJY-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.17
Rot. Bonds3

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 3833187) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID3833187
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)C1(C)CC1
InChIInChI=1S/C16H21ClN4O2/c1-11-12(14(17)19(3)18-11)5-6-13(22)20-9-4-10-21(20)15(23)16(2)7-8-16/h5-6H,4,7-10H2,1-3H3
InChIKeyWKDXRLUZBZYEJY-UHFFFAOYSA-N
XLogP2.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3857329
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024938
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 6243234
N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 3703078
N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide
CID 3763549
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)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
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
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
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one (CID 3833187) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one is Cc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)C1(C)CC1.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is WKDXRLUZBZYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11-12(14(17)19(3)18-11)5-6-13(22)20-9-4-10-21(20)15(23)16(2)7-8-16/h5-6H,4,7-10H2,1-3H3.
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 336.82 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3833187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).