ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene

C17H22FN3O2 — CID 142142033

IUPACethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
SMILESC=CC.CCOC(=O)c1nn(Cc2ccccc2F)c(N)c1C
InChIInChI=1S/C14H16FN3O2.C3H6/c1-3-20-14(19)12-9(2)13(16)18(17-12)8-10-6-4-5-7-11(10)15;1-3-2/h4-7H,3,8,16H2,1-2H3;3H,1H2,2H3
InChIKeyOREDLBNHYYTSHJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.33
Rot. Bonds4

About ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene

ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene (PubChem CID 142142033) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
PubChem CID142142033
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nameethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
SMILESC=CC.CCOC(=O)c1nn(Cc2ccccc2F)c(N)c1C
InChIInChI=1S/C14H16FN3O2.C3H6/c1-3-20-14(19)12-9(2)13(16)18(17-12)8-10-6-4-5-7-11(10)15;1-3-2/h4-7H,3,8,16H2,1-2H3;3H,1H2,2H3
InChIKeyOREDLBNHYYTSHJ-UHFFFAOYSA-N
XLogP3.33
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
CID 142830380
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 168911179
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
propyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 56849012
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275
ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate
CID 175080033

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene?
The IUPAC name of ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene (CID 142142033) is ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene.
What is the SMILES notation for ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene?
The canonical SMILES for ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene is C=CC.CCOC(=O)c1nn(Cc2ccccc2F)c(N)c1C.
What is the InChIKey of ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene?
The InChIKey is OREDLBNHYYTSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2.C3H6/c1-3-20-14(19)12-9(2)13(16)18(17-12)8-10-6-4-5-7-11(10)15;1-3-2/h4-7H,3,8,16H2,1-2H3;3H,1H2,2H3.
What are the key properties of ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene?
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene has a molecular weight of 319.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene is sourced from PubChem (CID 142142033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).