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

C16H17ClN4O3 — CID 6243234

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCCN1C(=O)c1ccco1
InChIInChI=1S/C16H17ClN4O3/c1-11-12(15(17)19(2)18-11)6-7-14(22)20-8-4-9-21(20)16(23)13-5-3-10-24-13/h3,5-7,10H,4,8-9H2,1-2H3/b7-6+
InChIKeyJUGTUJRTRMBRKP-VOTSOKGWSA-N
MW348.79 g/mol
LogP2.28
Rot. Bonds3

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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 6243234) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID6243234
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCCN1C(=O)c1ccco1
InChIInChI=1S/C16H17ClN4O3/c1-11-12(15(17)19(2)18-11)6-7-14(22)20-8-4-9-21(20)16(23)13-5-3-10-24-13/h3,5-7,10H,4,8-9H2,1-2H3/b7-6+
InChIKeyJUGTUJRTRMBRKP-VOTSOKGWSA-N
XLogP2.28
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.28
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-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3833187
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3857329
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
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 26083393
furan-2-yl-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]methanone
CID 3822140
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 124697170
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 30128911
(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513546
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024938
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
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 (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one (CID 6243234) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCCN1C(=O)c1ccco1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is JUGTUJRTRMBRKP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-11-12(15(17)19(2)18-11)6-7-14(22)20-8-4-9-21(20)16(23)13-5-3-10-24-13/h3,5-7,10H,4,8-9H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 348.79 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6243234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).