tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate

C15H18FN3O2 — CID 42873969

IUPACtert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate
SMILESCc1c(N)c(-c2ccccc2F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18FN3O2/c1-9-12(17)13(10-7-5-6-8-11(10)16)18-19(9)14(20)21-15(2,3)4/h5-8H,17H2,1-4H3
InChIKeyMIHDYFYFUHDHFM-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate

tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate (PubChem CID 42873969) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate
PubChem CID42873969
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nametert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate
SMILESCc1c(N)c(-c2ccccc2F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18FN3O2/c1-9-12(17)13(10-7-5-6-8-11(10)16)18-19(9)14(20)21-15(2,3)4/h5-8H,17H2,1-4H3
InChIKeyMIHDYFYFUHDHFM-UHFFFAOYSA-N
XLogP3.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 42685560
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tert-butyl 2-amino-4-(4-amino-2-fluorophenyl)imidazole-1-carboxylate
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tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
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tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 5-(2-fluorophenyl)-2-hydroxybenzoate
CID 174729954
tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate
CID 42873977
tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate (CID 42873969) is tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate is Cc1c(N)c(-c2ccccc2F)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate?
The InChIKey is MIHDYFYFUHDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-9-12(17)13(10-7-5-6-8-11(10)16)18-19(9)14(20)21-15(2,3)4/h5-8H,17H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate?
tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 42873969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).