2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid

C17H21N3O3 — CID 75526363

IUPAC2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid
SMILESCC(C)(C)n1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cn1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)20-11-14(9-18-20)16(23)19(12-15(21)22)10-13-7-5-4-6-8-13/h4-9,11H,10,12H2,1-3H3,(H,21,22)
InChIKeyDTERXJYCEVTMCM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid

2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 75526363) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID75526363
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid
SMILESCC(C)(C)n1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cn1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)20-11-14(9-18-20)16(23)19(12-15(21)22)10-13-7-5-4-6-8-13/h4-9,11H,10,12H2,1-3H3,(H,21,22)
InChIKeyDTERXJYCEVTMCM-UHFFFAOYSA-N
XLogP2.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 56789484
2-[(1-tert-butylpyrazole-4-carbonyl)-cyclopropylamino]acetic acid
CID 119194565
2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid
CID 100635915
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 138002762
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
N-(2-aminoethyl)-N-benzyl-4-(1-methylpyrazol-4-yl)benzamide
CID 167894254
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851599
3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 86782573

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid (CID 75526363) is 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid is CC(C)(C)n1cc(C(=O)N(CC(=O)O)Cc2ccccc2)cn1.
What is the InChIKey of 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is DTERXJYCEVTMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)20-11-14(9-18-20)16(23)19(12-15(21)22)10-13-7-5-4-6-8-13/h4-9,11H,10,12H2,1-3H3,(H,21,22).
What are the key properties of 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid?
2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 75526363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).