4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid

C25H22Cl2N4O3 — CID 45110747

IUPAC4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid
SMILESCCCCN(C(=O)Nc1ccc(C(=O)O)cc1Cl)c1c2ccccc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl2N4O3/c1-2-3-14-30(25(34)28-22-13-8-16(24(32)33)15-20(22)27)23-19-6-4-5-7-21(19)29-31(23)18-11-9-17(26)10-12-18/h4-13,15H,2-3,14H2,1H3,(H,28,34)(H,32,33)
InChIKeyDIZUJIHJUVDNLR-UHFFFAOYSA-N
MW497.38 g/mol
LogP6.87
Rot. Bonds7

About 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid

4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid (PubChem CID 45110747) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid
PubChem CID45110747
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid
SMILESCCCCN(C(=O)Nc1ccc(C(=O)O)cc1Cl)c1c2ccccc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl2N4O3/c1-2-3-14-30(25(34)28-22-13-8-16(24(32)33)15-20(22)27)23-19-6-4-5-7-21(19)29-31(23)18-11-9-17(26)10-12-18/h4-13,15H,2-3,14H2,1H3,(H,28,34)(H,32,33)
InChIKeyDIZUJIHJUVDNLR-UHFFFAOYSA-N
XLogP6.87
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid
CID 89501771
4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]benzoic acid
CID 89501809
4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
CID 90454231
4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
CID 89501772
4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-ethyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
CID 89501801
4-[3-(2,6-Dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
CID 134142378
4-[3-(2,6-Dichloroanilino)indazol-1-yl]benzoic acid
CID 134146033
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
CID 134153013
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid
CID 45110886
3-(4-{3-[2-(4-Chloro-phenyl)-2H-indazol-3-yl]-3-cyclohexyl-ureido}-3-fluoro-phenyl)-propionic acid
CID 45111178
2-(4-{3-[2-(4-Chloro-phenyl)-2H-indazol-3-yl]-3-cyclohexyl-ureido}-3-fluoro-phenyl)-2-methyl-propionic acid
CID 45111331
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid methyl ester
CID 66905872

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid (CID 45110747) is 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid is CCCCN(C(=O)Nc1ccc(C(=O)O)cc1Cl)c1c2ccccc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
The InChIKey is DIZUJIHJUVDNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-2-3-14-30(25(34)28-22-13-8-16(24(32)33)15-20(22)27)23-19-6-4-5-7-21(19)29-31(23)18-11-9-17(26)10-12-18/h4-13,15H,2-3,14H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid has a molecular weight of 497.38 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid is sourced from PubChem (CID 45110747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).