benzyl 5-fluoro-1-methylpyrazole-4-carboxylate

C12H11FN2O2 — CID 139809047

IUPACbenzyl 5-fluoro-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C12H11FN2O2/c1-15-11(13)10(7-14-15)12(16)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyZQJRBFUIYUFHID-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.92
Rot. Bonds3

About benzyl 5-fluoro-1-methylpyrazole-4-carboxylate

benzyl 5-fluoro-1-methylpyrazole-4-carboxylate (PubChem CID 139809047) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is benzyl 5-fluoro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-fluoro-1-methylpyrazole-4-carboxylate
PubChem CID139809047
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Namebenzyl 5-fluoro-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C12H11FN2O2/c1-15-11(13)10(7-14-15)12(16)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyZQJRBFUIYUFHID-UHFFFAOYSA-N
XLogP1.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14003898
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CID 178250584
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CID 8006806
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CID 25558608
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CID 141225304
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CID 44482737
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CID 71869359
CID 71869359

Frequently Asked Questions

What is the IUPAC name of benzyl 5-fluoro-1-methylpyrazole-4-carboxylate?
The IUPAC name of benzyl 5-fluoro-1-methylpyrazole-4-carboxylate (CID 139809047) is benzyl 5-fluoro-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 5-fluoro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 5-fluoro-1-methylpyrazole-4-carboxylate is Cn1ncc(C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 5-fluoro-1-methylpyrazole-4-carboxylate?
The InChIKey is ZQJRBFUIYUFHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-15-11(13)10(7-14-15)12(16)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of benzyl 5-fluoro-1-methylpyrazole-4-carboxylate?
benzyl 5-fluoro-1-methylpyrazole-4-carboxylate has a molecular weight of 234.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-fluoro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 139809047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).