2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid

C17H12Cl2N2O2 — CID 67610724

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C17H12Cl2N2O2/c1-10(17(22)23)16-13-4-2-3-5-15(13)21(20-16)9-11-6-7-12(18)8-14(11)19/h2-8H,1,9H2,(H,22,23)
InChIKeyOOBDKDUSPSOOBU-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.49
Rot. Bonds4

About 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid

2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid (PubChem CID 67610724) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
PubChem CID67610724
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C17H12Cl2N2O2/c1-10(17(22)23)16-13-4-2-3-5-15(13)21(20-16)9-11-6-7-12(18)8-14(11)19/h2-8H,1,9H2,(H,22,23)
InChIKeyOOBDKDUSPSOOBU-UHFFFAOYSA-N
XLogP4.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
CID 160720537
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)indazole-3-carboxamide
CID 11704695
azane;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;dichloroplatinum(2+);bis(hexanoate)
CID 53255360
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
1-[(2,4-dichlorophenyl)methyl]-5-iodoindazole-3-carboxylic acid
CID 71216306
1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981
[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide
CID 162305899
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11602268
1-[(2,4-dichlorophenyl)methyl]-N-[(2S,4S)-1-hydroxy-4-methylhexan-2-yl]indazole-3-carboxamide
CID 146222514

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid (CID 67610724) is 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
The InChIKey is OOBDKDUSPSOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10(17(22)23)16-13-4-2-3-5-15(13)21(20-16)9-11-6-7-12(18)8-14(11)19/h2-8H,1,9H2,(H,22,23).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid has a molecular weight of 347.20 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 67610724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).