1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid

C18H13ClN2O2 — CID 11602268

IUPAC1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
SMILESCC#Cc1ccc(Cn2nc(C(=O)O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C18H13ClN2O2/c1-2-5-12-8-9-13(15(19)10-12)11-21-16-7-4-3-6-14(16)17(20-21)18(22)23/h3-4,6-10H,11H2,1H3,(H,22,23)
InChIKeyCWRVHKHGEXGJLQ-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.81
Rot. Bonds3

About 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid

1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid (PubChem CID 11602268) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
PubChem CID11602268
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
SMILESCC#Cc1ccc(Cn2nc(C(=O)O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C18H13ClN2O2/c1-2-5-12-8-9-13(15(19)10-12)11-21-16-7-4-3-6-14(16)17(20-21)18(22)23/h3-4,6-10H,11H2,1H3,(H,22,23)
InChIKeyCWRVHKHGEXGJLQ-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981
azane;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;dichloroplatinum(2+);bis(hexanoate)
CID 53255360
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 67610724
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
1-[(2,4-dichlorophenyl)methyl]-5-iodoindazole-3-carboxylic acid
CID 71216306
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
CID 160720537
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
1-[(1-methylpyrazol-4-yl)methyl]indazole-3-carboxylic acid
CID 55178017
1-[(2,4-dichlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 11638366

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid (CID 11602268) is 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid is CC#Cc1ccc(Cn2nc(C(=O)O)c3ccccc32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid?
The InChIKey is CWRVHKHGEXGJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-2-5-12-8-9-13(15(19)10-12)11-21-16-7-4-3-6-14(16)17(20-21)18(22)23/h3-4,6-10H,11H2,1H3,(H,22,23).
What are the key properties of 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid?
1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid has a molecular weight of 324.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 11602268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).