2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid

C18H22FN3O4 — CID 171906097

IUPAC2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H22FN3O4/c1-11-7-15(19)14(16(23)24)8-13(11)12-9-21-22(10-12)6-5-20-17(25)26-18(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyJCTREYPSZUVXOD-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.22
Rot. Bonds5

About 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid

2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 171906097) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
PubChem CID171906097
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H22FN3O4/c1-11-7-15(19)14(16(23)24)8-13(11)12-9-21-22(10-12)6-5-20-17(25)26-18(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyJCTREYPSZUVXOD-UHFFFAOYSA-N
XLogP3.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid
CID 171906135
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171394108
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid (CID 171906097) is 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid is Cc1cc(F)c(C(=O)O)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is JCTREYPSZUVXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-11-7-15(19)14(16(23)24)8-13(11)12-9-21-22(10-12)6-5-20-17(25)26-18(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid?
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 363.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 171906097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).