1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)

C23H20Cl2N8O2 — CID 139203442

IUPAC1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)
SMILESNc1ncccn1.Nc1ncccn1.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C15H10Cl2N2O2.2C4H5N3/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;2*5-4-6-2-1-3-7-4/h1-7H,8H2,(H,20,21);2*1-3H,(H2,5,6,7)
InChIKeyWSPPNDSSDRNFMZ-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.21
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)

1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine) (PubChem CID 139203442) has the molecular formula C23H20Cl2N8O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine).

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)
PubChem CID139203442
Molecular FormulaC23H20Cl2N8O2
Molecular Weight511.37 g/mol
Exact Mass510.11
IUPAC Name1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)
SMILESNc1ncccn1.Nc1ncccn1.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C15H10Cl2N2O2.2C4H5N3/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;2*5-4-6-2-1-3-7-4/h1-7H,8H2,(H,20,21);2*1-3H,(H2,5,6,7)
InChIKeyWSPPNDSSDRNFMZ-UHFFFAOYSA-N
XLogP4.21
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine) (CID 139203442) is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine).
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine) is Nc1ncccn1.Nc1ncccn1.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)?
The InChIKey is WSPPNDSSDRNFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2.2C4H5N3/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;2*5-4-6-2-1-3-7-4/h1-7H,8H2,(H,20,21);2*1-3H,(H2,5,6,7).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine)?
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine) has a molecular weight of 511.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;bis(pyrimidin-2-amine) is sourced from PubChem (CID 139203442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).