2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

C14H20BrN3O3 — CID 114900380

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCCc1nn(C)c(CC(C)(C(=O)O)C(=O)NC2CC2)c1Br
InChIInChI=1S/C14H20BrN3O3/c1-4-9-11(15)10(18(3)17-9)7-14(2,13(20)21)12(19)16-8-5-6-8/h8H,4-7H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyMQUYUMSRSFRPSH-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.66
Rot. Bonds6

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 114900380) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
PubChem CID114900380
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCCc1nn(C)c(CC(C)(C(=O)O)C(=O)NC2CC2)c1Br
InChIInChI=1S/C14H20BrN3O3/c1-4-9-11(15)10(18(3)17-9)7-14(2,13(20)21)12(19)16-8-5-6-8/h8H,4-7H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyMQUYUMSRSFRPSH-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.66
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

4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
N-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641182
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-tert-butyl-2-cyclopropyl-2-methylpropan-1-amine
CID 83150655
2-(cyclopropylcarbamoyl)-2-methylpentanoic acid
CID 114900437
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylcyclopentan-1-amine
CID 114545716
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
CID 114900279
3-(cyclopropylamino)-2-methyl-3-oxo-2-(1,3-thiazol-5-ylmethyl)propanoic acid
CID 114900382
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (CID 114900380) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is CCc1nn(C)c(CC(C)(C(=O)O)C(=O)NC2CC2)c1Br.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is MQUYUMSRSFRPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-4-9-11(15)10(18(3)17-9)7-14(2,13(20)21)12(19)16-8-5-6-8/h8H,4-7H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 358.24 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114900380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).