3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

C9H14FN3O2 — CID 81114393

IUPAC3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCCCF)c1N
InChIInChI=1S/C9H14FN3O2/c1-6-7(11)8(13(2)12-6)9(14)15-5-3-4-10/h3-5,11H2,1-2H3
InChIKeyDFFUMOSVBUXCPW-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.83
Rot. Bonds4

About 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 81114393) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID81114393
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCCCF)c1N
InChIInChI=1S/C9H14FN3O2/c1-6-7(11)8(13(2)12-6)9(14)15-5-3-4-10/h3-5,11H2,1-2H3
InChIKeyDFFUMOSVBUXCPW-UHFFFAOYSA-N
XLogP0.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.83
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

Ethyl 4-formyl-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 22356652
ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 7022226
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
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 71668974
methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
CID 9855653
Ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-5-carboxylate
CID 14049150
2,5-dimethyl-4-trifluoromethyl-2H-pyrazole-3-carboxylic acid ethyl ester
CID 57574500
Ethyl 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 57574539
Methyl 4-amino-5-carbamoyl-1-[2-(3-fluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799201

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 81114393) is 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCCCF)c1N.
What is the InChIKey of 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is DFFUMOSVBUXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-6-7(11)8(13(2)12-6)9(14)15-5-3-4-10/h3-5,11H2,1-2H3.
What are the key properties of 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 81114393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).