[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate

C19H12Cl2N4O7 — CID 12912162

IUPAC[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
SMILESCc1nn(C)c(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H12Cl2N4O7/c1-9-16(17(26)12-5-3-10(24(28)29)7-14(12)20)18(23(2)22-9)32-19(27)13-6-4-11(25(30)31)8-15(13)21/h3-8H,1-2H3
InChIKeyLXOJRSUKRJDOQX-UHFFFAOYSA-N
MW479.23 g/mol
LogP4.30
Rot. Bonds6

About [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate

[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate (PubChem CID 12912162) has the molecular formula C19H12Cl2N4O7 and a molecular weight of 479.23 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
PubChem CID12912162
Molecular FormulaC19H12Cl2N4O7
Molecular Weight479.23 g/mol
Exact Mass478.01
IUPAC Name[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
SMILESCc1nn(C)c(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H12Cl2N4O7/c1-9-16(17(26)12-5-3-10(24(28)29)7-14(12)20)18(23(2)22-9)32-19(27)13-6-4-11(25(30)31)8-15(13)21/h3-8H,1-2H3
InChIKeyLXOJRSUKRJDOQX-UHFFFAOYSA-N
XLogP4.30
TPSA147.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid
CID 175362233
(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
CID 166430610
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate (CID 12912162) is [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate is Cc1nn(C)c(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is LXOJRSUKRJDOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O7/c1-9-16(17(26)12-5-3-10(24(28)29)7-14(12)20)18(23(2)22-9)32-19(27)13-6-4-11(25(30)31)8-15(13)21/h3-8H,1-2H3.
What are the key properties of [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate?
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 479.23 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 12912162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).