methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate

C11H10ClN3O2 — CID 110459510

IUPACmethyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate
SMILESCOC(=O)Nc1[nH]ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-17-11(16)14-10-9(6-13-15-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H2,13,14,15,16)
InChIKeyKTTCMWXLOCQWIC-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.91
Rot. Bonds2

About methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate

methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate (PubChem CID 110459510) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate
PubChem CID110459510
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Namemethyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate
SMILESCOC(=O)Nc1[nH]ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-17-11(16)14-10-9(6-13-15-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H2,13,14,15,16)
InChIKeyKTTCMWXLOCQWIC-UHFFFAOYSA-N
XLogP2.91
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate?
The IUPAC name of methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate (CID 110459510) is methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate is COC(=O)Nc1[nH]ncc1-c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate?
The InChIKey is KTTCMWXLOCQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-17-11(16)14-10-9(6-13-15-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H2,13,14,15,16).
What are the key properties of methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate?
methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate has a molecular weight of 251.67 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 110459510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).