2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid

C13H21N3O3 — CID 107464409

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCCc1nn(C)cc1NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-6-8-9(7-16(5)15-8)14-11(17)10(12(18)19)13(2,3)4/h7,10H,6H2,1-5H3,(H,14,17)(H,18,19)
InChIKeyRTJXMGJKVWIROL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.67
Rot. Bonds4

About 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 107464409) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID107464409
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCCc1nn(C)cc1NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-6-8-9(7-16(5)15-8)14-11(17)10(12(18)19)13(2,3)4/h7,10H,6H2,1-5H3,(H,14,17)(H,18,19)
InChIKeyRTJXMGJKVWIROL-UHFFFAOYSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methylbutanamide
CID 107463141
2-(aminomethyl)-N-(3-ethyl-1-methylpyrazol-4-yl)-4,4-dimethylpentanamide
CID 107473003
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbutanamide
CID 107463044
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
CID 107464180
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107464162
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 107464182
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methoxypropanamide
CID 107463127
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-methylamino]butanoic acid
CID 107464104
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107464100
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-4-methylsulfonylbutanamide
CID 103951288
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-N-phenylacetamide
CID 107462698

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid (CID 107464409) is 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid is CCc1nn(C)cc1NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is RTJXMGJKVWIROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-6-8-9(7-16(5)15-8)14-11(17)10(12(18)19)13(2,3)4/h7,10H,6H2,1-5H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107464409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).