naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate

C16H14N2O2 — CID 8006806

IUPACnaphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2cccc3ccccc23)cn1
InChIInChI=1S/C16H14N2O2/c1-18-10-14(9-17-18)16(19)20-11-13-7-4-6-12-5-2-3-8-15(12)13/h2-10H,11H2,1H3
InChIKeySAZOCSMRCGYYCL-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.93
Rot. Bonds3

About naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate

naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate (PubChem CID 8006806) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate
PubChem CID8006806
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namenaphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2cccc3ccccc23)cn1
InChIInChI=1S/C16H14N2O2/c1-18-10-14(9-17-18)16(19)20-11-13-7-4-6-12-5-2-3-8-15(12)13/h2-10H,11H2,1H3
InChIKeySAZOCSMRCGYYCL-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate (CID 8006806) is naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCc2cccc3ccccc23)cn1.
What is the InChIKey of naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is SAZOCSMRCGYYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-18-10-14(9-17-18)16(19)20-11-13-7-4-6-12-5-2-3-8-15(12)13/h2-10H,11H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate?
naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8006806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).