cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C14H12ClN3O2 — CID 2126193

IUPACcyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC#N
InChIInChI=1S/C14H12ClN3O2/c1-10-12(14(19)20-8-7-16)13(15)18(17-10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKeyYSGCQGMSYHSDPD-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.57
Rot. Bonds4

About cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2126193) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2126193
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Namecyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC#N
InChIInChI=1S/C14H12ClN3O2/c1-10-12(14(19)20-8-7-16)13(15)18(17-10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKeyYSGCQGMSYHSDPD-UHFFFAOYSA-N
XLogP2.57
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2126193) is cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is YSGCQGMSYHSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-10-12(14(19)20-8-7-16)13(15)18(17-10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3.
What are the key properties of cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 289.72 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).