4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid

C25H22N6O3 — CID 45377007

IUPAC4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cn1
InChIInChI=1S/C25H22N6O3/c1-30-14-19(13-27-30)21-10-18-9-17(7-8-20(18)28-21)23-11-22(29-31(23)2)24(32)26-12-15-3-5-16(6-4-15)25(33)34/h3-11,13-14,28H,12H2,1-2H3,(H,26,32)(H,33,34)
InChIKeyZKUUWCIMRRJHMV-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.60
Rot. Bonds6

About 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 45377007) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID45377007
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cn1
InChIInChI=1S/C25H22N6O3/c1-30-14-19(13-27-30)21-10-18-9-17(7-8-20(18)28-21)23-11-22(29-31(23)2)24(32)26-12-15-3-5-16(6-4-15)25(33)34/h3-11,13-14,28H,12H2,1-2H3,(H,26,32)(H,33,34)
InChIKeyZKUUWCIMRRJHMV-UHFFFAOYSA-N
XLogP3.60
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 45377007) is 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid is Cn1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cn1.
What is the InChIKey of 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZKUUWCIMRRJHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-30-14-19(13-27-30)21-10-18-9-17(7-8-20(18)28-21)23-11-22(29-31(23)2)24(32)26-12-15-3-5-16(6-4-15)25(33)34/h3-11,13-14,28H,12H2,1-2H3,(H,26,32)(H,33,34).
What are the key properties of 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-methyl-5-[2-(1-methylpyrazol-4-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45377007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).