(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

C14H16FN3O2 — CID 114348589

IUPAC(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1cc(F)ccc1COC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C14H16FN3O2/c1-8-6-11(15)5-4-10(8)7-20-14(19)13-12(16)9(2)17-18(13)3/h4-6H,7,16H2,1-3H3
InChIKeyQBEUYVWPYMGLJY-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.12
Rot. Bonds3

About (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 114348589) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID114348589
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1cc(F)ccc1COC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C14H16FN3O2/c1-8-6-11(15)5-4-10(8)7-20-14(19)13-12(16)9(2)17-18(13)3/h4-6H,7,16H2,1-3H3
InChIKeyQBEUYVWPYMGLJY-UHFFFAOYSA-N
XLogP2.12
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluoro-2-methylphenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 114348591
(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 75484648
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125010
4-amino-N-(2,5-difluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 66121252
(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66119517
(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
4-amino-N-(2-cyano-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 82014018
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
4-amino-N-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 66122027
4-amino-N-[(2,4-dimethylphenyl)methyl]-N,1,3-trimethylpyrazole-5-carboxamide
CID 66124561

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 114348589) is (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1cc(F)ccc1COC(=O)c1c(N)c(C)nn1C.
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is QBEUYVWPYMGLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-8-6-11(15)5-4-10(8)7-20-14(19)13-12(16)9(2)17-18(13)3/h4-6H,7,16H2,1-3H3.
What are the key properties of (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 114348589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).