methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate

C12H12ClN3O2 — CID 1244257

IUPACmethyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate
SMILESCOC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)14-11-6-7-16(15-11)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyLUMXSDXIFOXXFD-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.76
Rot. Bonds3

About methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate

methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate (PubChem CID 1244257) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate
PubChem CID1244257
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate
SMILESCOC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)14-11-6-7-16(15-11)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyLUMXSDXIFOXXFD-UHFFFAOYSA-N
XLogP2.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate?
The IUPAC name of methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate (CID 1244257) is methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate is COC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate?
The InChIKey is LUMXSDXIFOXXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-12(17)14-11-6-7-16(15-11)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H,14,15,17).
What are the key properties of methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate?
methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate has a molecular weight of 265.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 1244257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).