2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid

C17H21N3O3 — CID 119193123

IUPAC2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1nn(-c2ccccc2)cc1C(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C17H21N3O3/c1-12(2)9-19(11-16(21)22)17(23)15-10-20(18-13(15)3)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,21,22)
InChIKeyBKDYYQOHEJBINV-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.36
Rot. Bonds6

About 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid

2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 119193123) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
PubChem CID119193123
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1nn(-c2ccccc2)cc1C(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C17H21N3O3/c1-12(2)9-19(11-16(21)22)17(23)15-10-20(18-13(15)3)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,21,22)
InChIKeyBKDYYQOHEJBINV-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119195118
3-[methyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232920
N-(1-aminopropan-2-yl)-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119583661
2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120517309
2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 114343332
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679
2-[(5-methyl-1,2-oxazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63071857
2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
CID 79802326
N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 45285661
2-[(2,6-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 107687977
2-[(2-methoxypyridine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63072391
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 83894109

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid (CID 119193123) is 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid is Cc1nn(-c2ccccc2)cc1C(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is BKDYYQOHEJBINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(2)9-19(11-16(21)22)17(23)15-10-20(18-13(15)3)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid?
2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).