2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid

C17H21N3O4 — CID 137463301

IUPAC2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)OC(Cn1cccn1)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-11(2)13-7-4-6-12(3)15(13)19-17(23)24-14(16(21)22)10-20-9-5-8-18-20/h4-9,11,14H,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyUGALRNWUCFTVKZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.02
Rot. Bonds6

About 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid

2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid (PubChem CID 137463301) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
PubChem CID137463301
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)OC(Cn1cccn1)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-11(2)13-7-4-6-12(3)15(13)19-17(23)24-14(16(21)22)10-20-9-5-8-18-20/h4-9,11,14H,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyUGALRNWUCFTVKZ-UHFFFAOYSA-N
XLogP3.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
2-[(2-chloro-6-ethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 170188201
ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150038070
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
2-methoxy-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 106109616
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150320487
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
N-(2-methyl-6-propan-2-ylphenyl)-2-(propylamino)acetamide
CID 60648439
4-ethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 2701404
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid (CID 137463301) is 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid is Cc1cccc(C(C)C)c1NC(=O)OC(Cn1cccn1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid?
The InChIKey is UGALRNWUCFTVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(2)13-7-4-6-12(3)15(13)19-17(23)24-14(16(21)22)10-20-9-5-8-18-20/h4-9,11,14H,10H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid?
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 137463301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).