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

C21H18N4O3 — CID 56850410

IUPAC4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyFOIUQQUDMFDDDC-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.20
Rot. Bonds5

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

4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 56850410) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID56850410
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyFOIUQQUDMFDDDC-UHFFFAOYSA-N
XLogP3.20
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 56850410) is 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FOIUQQUDMFDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 374.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 56850410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).