4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H16ClN3O3 — CID 992969

IUPAC4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)13-7-3-2-4-8-13)15(11-21(24)25)14-9-5-6-10-16(14)19/h2-10,15,20H,11H2,1H3/t15-/m0/s1
InChIKeyRQTAEIMBOHAYAZ-HNNXBMFYSA-N
MW357.80 g/mol
LogP3.54
Rot. Bonds5

About 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 992969) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID992969
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)13-7-3-2-4-8-13)15(11-21(24)25)14-9-5-6-10-16(14)19/h2-10,15,20H,11H2,1H3/t15-/m0/s1
InChIKeyRQTAEIMBOHAYAZ-HNNXBMFYSA-N
XLogP3.54
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-[[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139231667
4-[(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 134909987
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4-[[2-(diethylamino)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3835186
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19580185
4-[(3-chloro-4,5-diethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886727
4-[(3-bromo-2-hydroxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883943
4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 2856880

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 992969) is 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RQTAEIMBOHAYAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)13-7-3-2-4-8-13)15(11-21(24)25)14-9-5-6-10-16(14)19/h2-10,15,20H,11H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 357.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 992969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).