4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid

C20H21N3O4 — CID 129021340

IUPAC4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2nn(-c3ccccc3)c(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H21N3O4/c1-12-10-13(18(24)25)11-15-16(12)17(21-19(26)27-20(2,3)4)23(22-15)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,21,26)(H,24,25)
InChIKeyDFIFMVZINJJYPG-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.38
Rot. Bonds3

About 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid

4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid (PubChem CID 129021340) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid
PubChem CID129021340
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2nn(-c3ccccc3)c(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H21N3O4/c1-12-10-13(18(24)25)11-15-16(12)17(21-19(26)27-20(2,3)4)23(22-15)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,21,26)(H,24,25)
InChIKeyDFIFMVZINJJYPG-UHFFFAOYSA-N
XLogP4.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]carbamate
CID 118408650
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
CID 15288287
tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
CID 118408649
tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate
CID 118408921
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
CID 135017164
tert-butyl N-[1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 123689411
tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 118408662
tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
CID 55547621
phenyl N-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)carbamate
CID 90168580
tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
CID 123667225
tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate
CID 59006559
tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate
CID 90155913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid?
The IUPAC name of 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid (CID 129021340) is 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid?
The canonical SMILES for 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid is Cc1cc(C(=O)O)cc2nn(-c3ccccc3)c(NC(=O)OC(C)(C)C)c12.
What is the InChIKey of 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid?
The InChIKey is DFIFMVZINJJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-10-13(18(24)25)11-15-16(12)17(21-19(26)27-20(2,3)4)23(22-15)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,21,26)(H,24,25).
What are the key properties of 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid?
4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid is sourced from PubChem (CID 129021340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).