N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate

C11H9ClN3O2- — CID 86668920

IUPACN-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate
SMILESO=C([O-])NCc1cc(-c2ccn[nH]2)ccc1Cl
InChIInChI=1S/C11H10ClN3O2/c12-9-2-1-7(10-3-4-14-15-10)5-8(9)6-13-11(16)17/h1-5,13H,6H2,(H,14,15)(H,16,17)/p-1
InChIKeyGMSBEHHASXIKMK-UHFFFAOYSA-M
MW250.67 g/mol
LogP1.16
Rot. Bonds3

About N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate

N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate (PubChem CID 86668920) has the molecular formula C11H9ClN3O2- and a molecular weight of 250.67 g/mol. Its IUPAC name is N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound NameN-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate
PubChem CID86668920
Molecular FormulaC11H9ClN3O2-
Molecular Weight250.67 g/mol
Exact Mass250.04
IUPAC NameN-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate
SMILESO=C([O-])NCc1cc(-c2ccn[nH]2)ccc1Cl
InChIInChI=1S/C11H10ClN3O2/c12-9-2-1-7(10-3-4-14-15-10)5-8(9)6-13-11(16)17/h1-5,13H,6H2,(H,14,15)(H,16,17)/p-1
InChIKeyGMSBEHHASXIKMK-UHFFFAOYSA-M
XLogP1.16
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate?
The IUPAC name of N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate (CID 86668920) is N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate.
What is the SMILES notation for N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate?
The canonical SMILES for N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate is O=C([O-])NCc1cc(-c2ccn[nH]2)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate?
The InChIKey is GMSBEHHASXIKMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10ClN3O2/c12-9-2-1-7(10-3-4-14-15-10)5-8(9)6-13-11(16)17/h1-5,13H,6H2,(H,14,15)(H,16,17)/p-1.
What are the key properties of N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate?
N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 250.67 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 86668920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).