3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C10H16FN3O2 — CID 81114507

IUPAC3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCCF)c1N
InChIInChI=1S/C10H16FN3O2/c1-3-7-8(12)9(14(2)13-7)10(15)16-6-4-5-11/h3-6,12H2,1-2H3
InChIKeyZNMQDLPJGSQYEX-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.08
Rot. Bonds5

About 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 81114507) has the molecular formula C10H16FN3O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID81114507
Molecular FormulaC10H16FN3O2
Molecular Weight229.25 g/mol
Exact Mass229.12
IUPAC Name3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCCF)c1N
InChIInChI=1S/C10H16FN3O2/c1-3-7-8(12)9(14(2)13-7)10(15)16-6-4-5-11/h3-6,12H2,1-2H3
InChIKeyZNMQDLPJGSQYEX-UHFFFAOYSA-N
XLogP1.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 15836223
methyl 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 20715109
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 3-ethyl-1-methyl-1H-pyrazole-5-carboxylate
CID 15131401
Ethyl 2-methyl-4-nitro-5-propylpyrazole-3-carboxylate
CID 1381944
Methyl 4-amino-5-carbamoyl-1-[2-(3-fluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799201
Methyl 4-amino-5-carbamoyl-1-[2-(2,2-difluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 57799209
Methyl 4-amino-5-carbamoyl-1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799239
Methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 58935537
4-Amino-5-methoxycarbonyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
CID 60046898
5-tert-Butyl-4-fluoro-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester
CID 67413334
Methyl 2-methyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-3-carboxylate
CID 88937818

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 81114507) is 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCCCF)c1N.
What is the InChIKey of 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is ZNMQDLPJGSQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2/c1-3-7-8(12)9(14(2)13-7)10(15)16-6-4-5-11/h3-6,12H2,1-2H3.
What are the key properties of 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 229.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 81114507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).