(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C15H13ClN4O2 — CID 66859275

IUPAC(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2nc(Cl)c3ccccc32)c1/C=C/C(=O)O
InChIInChI=1S/C15H13ClN4O2/c1-9-10(7-8-13(21)22)15(19(2)17-9)20-12-6-4-3-5-11(12)14(16)18-20/h3-8H,1-2H3,(H,21,22)/b8-7+
InChIKeyXYBXPQGYUXXVMG-BQYQJAHWSA-N
MW316.75 g/mol
LogP2.82
Rot. Bonds3

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

(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66859275) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66859275
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2nc(Cl)c3ccccc32)c1/C=C/C(=O)O
InChIInChI=1S/C15H13ClN4O2/c1-9-10(7-8-13(21)22)15(19(2)17-9)20-12-6-4-3-5-11(12)14(16)18-20/h3-8H,1-2H3,(H,21,22)/b8-7+
InChIKeyXYBXPQGYUXXVMG-BQYQJAHWSA-N
XLogP2.82
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 66859275) is (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2nc(Cl)c3ccccc32)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XYBXPQGYUXXVMG-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-9-10(7-8-13(21)22)15(19(2)17-9)20-12-6-4-3-5-11(12)14(16)18-20/h3-8H,1-2H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 316.75 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66859275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).