1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride

C10H11ClN2O — CID 88655406

IUPAC1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride
SMILESC=CCc1cc(C(=O)Cl)n(CC=C)n1
InChIInChI=1S/C10H11ClN2O/c1-3-5-8-7-9(10(11)14)13(12-8)6-4-2/h3-4,7H,1-2,5-6H2
InChIKeyUXJOOUJLEWWSRC-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.18
Rot. Bonds5

About 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride

1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride (PubChem CID 88655406) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride
PubChem CID88655406
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride
SMILESC=CCc1cc(C(=O)Cl)n(CC=C)n1
InChIInChI=1S/C10H11ClN2O/c1-3-5-8-7-9(10(11)14)13(12-8)6-4-2/h3-4,7H,1-2,5-6H2
InChIKeyUXJOOUJLEWWSRC-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-propylpyrazole-5-carboxylic acid
CID 82281782
3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761173
3-prop-2-enyltriazole-4-carboxylic acid
CID 82204466
3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761172
3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761196
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82300302
1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 84761183
3,5-dimethyl-1-prop-2-enylpyrazole
CID 25930
3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole
CID 145352404
1-(2,4,6-trimethyl-3-prop-2-enylphenyl)ethanone
CID 20647497
1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]ethanone
CID 115093160
6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one
CID 118652702

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride?
The IUPAC name of 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride (CID 88655406) is 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride.
What is the SMILES notation for 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride?
The canonical SMILES for 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride is C=CCc1cc(C(=O)Cl)n(CC=C)n1.
What is the InChIKey of 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride?
The InChIKey is UXJOOUJLEWWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-3-5-8-7-9(10(11)14)13(12-8)6-4-2/h3-4,7H,1-2,5-6H2.
What are the key properties of 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride?
1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride has a molecular weight of 210.66 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)pyrazole-5-carbonyl chloride is sourced from PubChem (CID 88655406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).