2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid

C17H21N3O3 — CID 75513335

IUPAC2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
SMILESCC(C)c1cc(C(=O)N(CC(=O)O)Cc2ccccc2)nn1C
InChIInChI=1S/C17H21N3O3/c1-12(2)15-9-14(18-19(15)3)17(23)20(11-16(21)22)10-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3,(H,21,22)
InChIKeyZHMLNRCKLYXGNJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.27
Rot. Bonds6

About 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid

2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid (PubChem CID 75513335) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
PubChem CID75513335
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
SMILESCC(C)c1cc(C(=O)N(CC(=O)O)Cc2ccccc2)nn1C
InChIInChI=1S/C17H21N3O3/c1-12(2)15-9-14(18-19(15)3)17(23)20(11-16(21)22)10-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3,(H,21,22)
InChIKeyZHMLNRCKLYXGNJ-UHFFFAOYSA-N
XLogP2.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119193672
2-[2-methoxyethyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119189710
2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid
CID 100635915
2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 97233814
N-benzyl-N-ethyl-5-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 110681550
N-benzyl-N-(2-hydroxyethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111565388
N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 110299490
2-[benzyl-[(1-methyl-3-propylpyrazol-5-yl)carbamoyl]amino]acetic acid
CID 167909633
2-[(2-amino-4-methylpentanoyl)-benzylamino]acetic acid
CID 70469466
N-ethyl-N-[(2R)-1-methoxypropan-2-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 97219843
2-[benzyl-(6-methoxypyrazine-2-carbonyl)amino]acetic acid
CID 166310369
N-benzyl-N-ethyl-2-methyltriazole-4-carboxamide
CID 110691383

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid (CID 75513335) is 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid is CC(C)c1cc(C(=O)N(CC(=O)O)Cc2ccccc2)nn1C.
What is the InChIKey of 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid?
The InChIKey is ZHMLNRCKLYXGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(2)15-9-14(18-19(15)3)17(23)20(11-16(21)22)10-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid?
2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 75513335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).