4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

C22H20N4O3 — CID 167919345

IUPAC4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)c2cc3ccccc3n2Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C22H20N4O3/c1-25-20(22(28)29)17(13-24-25)12-23-21(27)19-11-16-9-5-6-10-18(16)26(19)14-15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,23,27)(H,28,29)
InChIKeyVMSBKFNXQUQZLA-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.05
Rot. Bonds6

About 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 167919345) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID167919345
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)c2cc3ccccc3n2Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C22H20N4O3/c1-25-20(22(28)29)17(13-24-25)12-23-21(27)19-11-16-9-5-6-10-18(16)26(19)14-15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,23,27)(H,28,29)
InChIKeyVMSBKFNXQUQZLA-UHFFFAOYSA-N
XLogP3.05
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(6-methyl-2-pyridinyl)indole-2-carboxamide
CID 11056970
1-benzyl-N-[(4-methylsulfonylphenyl)methyl]indole-2-carboxamide
CID 60511957
1-benzyl-N-[(3-bromophenyl)methyl]indole-2-carboxamide
CID 51361856
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
4-benzyl-2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 91959049
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167896020
1-benzyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)indole-2-carboxamide
CID 55827646
methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate
CID 102384000
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
4-[[[4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167812674

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 167919345) is 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CNC(=O)c2cc3ccccc3n2Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is VMSBKFNXQUQZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-25-20(22(28)29)17(13-24-25)12-23-21(27)19-11-16-9-5-6-10-18(16)26(19)14-15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 167919345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).