methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate

C12H19FN2O4 — CID 130223313

IUPACmethyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
SMILESCOCCOc1c(C(=O)OC)cnn1C(C)[C@H](C)F
InChIInChI=1S/C12H19FN2O4/c1-8(13)9(2)15-11(19-6-5-17-3)10(7-14-15)12(16)18-4/h7-9H,5-6H2,1-4H3/t8-,9?/m0/s1
InChIKeyUBUYWPZRDSCCLQ-IENPIDJESA-N
MW274.29 g/mol
LogP1.61
Rot. Bonds7

About methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate

methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate (PubChem CID 130223313) has the molecular formula C12H19FN2O4 and a molecular weight of 274.29 g/mol. Its IUPAC name is methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
PubChem CID130223313
Molecular FormulaC12H19FN2O4
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Namemethyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
SMILESCOCCOc1c(C(=O)OC)cnn1C(C)[C@H](C)F
InChIInChI=1S/C12H19FN2O4/c1-8(13)9(2)15-11(19-6-5-17-3)10(7-14-15)12(16)18-4/h7-9H,5-6H2,1-4H3/t8-,9?/m0/s1
InChIKeyUBUYWPZRDSCCLQ-IENPIDJESA-N
XLogP1.61
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223044
ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 145347361
4-N,5-N-dimethyl-1-propan-2-ylpyrazole-4,5-dicarboxamide
CID 154882458
5-(cyclopropylmethoxy)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 97180466
methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219177
methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate
CID 83879755
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 6-propan-2-ylpyrazolo[1,5-a]pyrazine-3-carboxylate
CID 178051922
methyl 5-amino-2-(4-methoxybutan-2-ylamino)pyridine-4-carboxylate
CID 114090411
methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
CID 130087629
ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
CID 119054970

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate (CID 130223313) is methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate is COCCOc1c(C(=O)OC)cnn1C(C)[C@H](C)F.
What is the InChIKey of methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
The InChIKey is UBUYWPZRDSCCLQ-IENPIDJESA-N. The full InChI is InChI=1S/C12H19FN2O4/c1-8(13)9(2)15-11(19-6-5-17-3)10(7-14-15)12(16)18-4/h7-9H,5-6H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate has a molecular weight of 274.29 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate is sourced from PubChem (CID 130223313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).