naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate

C16H11N3O2 — CID 118709022

IUPACnaphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C16H11N3O2/c17-8-13-9-18-19(10-13)16(20)21-11-12-5-6-14-3-1-2-4-15(14)7-12/h1-7,9-10H,11H2
InChIKeyBWXBZGZSFFJEQN-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.09
Rot. Bonds2

About naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate

naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate (PubChem CID 118709022) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate
PubChem CID118709022
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Namenaphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C16H11N3O2/c17-8-13-9-18-19(10-13)16(20)21-11-12-5-6-14-3-1-2-4-15(14)7-12/h1-7,9-10H,11H2
InChIKeyBWXBZGZSFFJEQN-UHFFFAOYSA-N
XLogP3.09
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate?
The IUPAC name of naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate (CID 118709022) is naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate?
The canonical SMILES for naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate is N#Cc1cnn(C(=O)OCc2ccc3ccccc3c2)c1.
What is the InChIKey of naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate?
The InChIKey is BWXBZGZSFFJEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-8-13-9-18-19(10-13)16(20)21-11-12-5-6-14-3-1-2-4-15(14)7-12/h1-7,9-10H,11H2.
What are the key properties of naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate?
naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 118709022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).