4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid

C27H22ClN3O4 — CID 118063735

IUPAC4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid
SMILESCn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
InChIKeyJYTIXGYXBIBOMN-UHFFFAOYSA-N
MW487.94 g/mol
LogP5.17
Rot. Bonds6

About 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid

4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 118063735) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid
PubChem CID118063735
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid
SMILESCn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
InChIKeyJYTIXGYXBIBOMN-UHFFFAOYSA-N
XLogP5.17
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid (CID 118063735) is 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid is Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2.
What is the InChIKey of 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is JYTIXGYXBIBOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34).
What are the key properties of 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid?
4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 487.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 118063735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).