(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C19H15ClN4O6 — CID 16797085

IUPAC(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O6/c1-11-18(24(28)29)12(2)22(21-11)10-13-3-5-14(6-4-13)19(25)30-17-8-7-15(23(26)27)9-16(17)20/h3-9H,10H2,1-2H3
InChIKeyDPCQFIYJSDKLJV-UHFFFAOYSA-N
MW430.80 g/mol
LogP4.24
Rot. Bonds6

About (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 16797085) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID16797085
Molecular FormulaC19H15ClN4O6
Molecular Weight430.80 g/mol
Exact Mass430.07
IUPAC Name(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O6/c1-11-18(24(28)29)12(2)22(21-11)10-13-3-5-14(6-4-13)19(25)30-17-8-7-15(23(26)27)9-16(17)20/h3-9H,10H2,1-2H3
InChIKeyDPCQFIYJSDKLJV-UHFFFAOYSA-N
XLogP4.24
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
[(1R)-1-cyanoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063956
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 47589947
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063897
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
CID 16960514
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 16797085) is (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is DPCQFIYJSDKLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c1-11-18(24(28)29)12(2)22(21-11)10-13-3-5-14(6-4-13)19(25)30-17-8-7-15(23(26)27)9-16(17)20/h3-9H,10H2,1-2H3.
What are the key properties of (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 430.80 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 16797085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).