methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate

C17H21FN4O2 — CID 23084633

IUPACmethyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nn(C)c(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4O2/c1-21-16(19)14(11-3-5-13(18)6-4-11)15(20-21)12-7-9-22(10-8-12)17(23)24-2/h3-6,12H,7-10,19H2,1-2H3
InChIKeyXTOBIZFCRYUDDY-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.75
Rot. Bonds2

About methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate

methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 23084633) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
PubChem CID23084633
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Namemethyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nn(C)c(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4O2/c1-21-16(19)14(11-3-5-13(18)6-4-11)15(20-21)12-7-9-22(10-8-12)17(23)24-2/h3-6,12H,7-10,19H2,1-2H3
InChIKeyXTOBIZFCRYUDDY-UHFFFAOYSA-N
XLogP2.75
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclohexylmethyl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 869112
1-Cyclohexyl-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 599772
1-benzyl-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 684795
3-Ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-amine
CID 16606839
US10138240, Example 1
CID 118267766
4-(4-Fluorophenyl)-1,3-dimethyl-1h-pyrazol-5-amine
CID 23084651
N-[4-(1-cyclohexenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-(2-fluorophenyl)urea
CID 22434480
3-methyl-1-(2-methylpropyl)-4-phenyl-1H-pyrazol-5-amine
CID 66430919
ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 74223086
Methyl 5-amino-3-methyl-4-phenylpyrazole-1-carboxylate
CID 13835030
3-[4-(cyclohex-1-en-1-yl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-(4-fluorophenyl)urea
CID 22434426
3-[4-(Cyclohex-1-EN-1-YL)-1,3-dimethyl-1H-pyrazol-5-YL]-1-(3-fluorophenyl)urea
CID 22434474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate (CID 23084633) is methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nn(C)c(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is XTOBIZFCRYUDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-21-16(19)14(11-3-5-13(18)6-4-11)15(20-21)12-7-9-22(10-8-12)17(23)24-2/h3-6,12H,7-10,19H2,1-2H3.
What are the key properties of methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23084633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).