[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate

C15H13ClN4O2 — CID 174603715

IUPAC[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)nn(C)c1-n1nc(Cl)c2ccccc21
InChIInChI=1S/C15H13ClN4O2/c1-4-12(21)22-13-9(2)17-19(3)15(13)20-11-8-6-5-7-10(11)14(16)18-20/h4-8H,1H2,2-3H3
InChIKeyHITZZJNWQPKWQW-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.81
Rot. Bonds3

About [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate

[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate (PubChem CID 174603715) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate
PubChem CID174603715
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)nn(C)c1-n1nc(Cl)c2ccccc21
InChIInChI=1S/C15H13ClN4O2/c1-4-12(21)22-13-9(2)17-19(3)15(13)20-11-8-6-5-7-10(11)14(16)18-20/h4-8H,1H2,2-3H3
InChIKeyHITZZJNWQPKWQW-UHFFFAOYSA-N
XLogP2.81
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate?
The IUPAC name of [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate (CID 174603715) is [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate.
What is the SMILES notation for [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate?
The canonical SMILES for [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate is C=CC(=O)Oc1c(C)nn(C)c1-n1nc(Cl)c2ccccc21.
What is the InChIKey of [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate?
The InChIKey is HITZZJNWQPKWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-4-12(21)22-13-9(2)17-19(3)15(13)20-11-8-6-5-7-10(11)14(16)18-20/h4-8H,1H2,2-3H3.
What are the key properties of [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate?
[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate has a molecular weight of 316.75 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl] prop-2-enoate is sourced from PubChem (CID 174603715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).