(4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene

C12H12ClN5O2 — CID 90913966

IUPAC(4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
SMILESCc1nn(C)c(/N=N/Cc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O2/c1-8-11(18(19)20)12(17(2)16-8)15-14-7-9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3/b15-14+
InChIKeyPNGZWQKDYFCGDD-CCEZHUSRSA-N
MW293.71 g/mol
LogP3.57
Rot. Bonds4

About (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene

(4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene (PubChem CID 90913966) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
PubChem CID90913966
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name(4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
SMILESCc1nn(C)c(/N=N/Cc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O2/c1-8-11(18(19)20)12(17(2)16-8)15-14-7-9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3/b15-14+
InChIKeyPNGZWQKDYFCGDD-CCEZHUSRSA-N
XLogP3.57
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
N-(4-chlorophenyl)-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 134090774
5-azido-1,3-dimethyl-4-nitropyrazole
CID 80583648
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 95620512
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133423548
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 126827692
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide
CID 19590093

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
The IUPAC name of (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene (CID 90913966) is (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene.
What is the SMILES notation for (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
The canonical SMILES for (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene is Cc1nn(C)c(/N=N/Cc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
The InChIKey is PNGZWQKDYFCGDD-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c1-8-11(18(19)20)12(17(2)16-8)15-14-7-9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3/b15-14+.
What are the key properties of (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
(4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene has a molecular weight of 293.71 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene is sourced from PubChem (CID 90913966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).