N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine

C12H12Cl2N4O2 — CID 103079659

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H12Cl2N4O2/c1-17-7-11(18(19)20)12(16-17)15-5-4-8-2-3-9(13)6-10(8)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyKDRRZGVCNUMTOM-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.29
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine

N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine (PubChem CID 103079659) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine
PubChem CID103079659
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H12Cl2N4O2/c1-17-7-11(18(19)20)12(16-17)15-5-4-8-2-3-9(13)6-10(8)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyKDRRZGVCNUMTOM-UHFFFAOYSA-N
XLogP3.29
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551329
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
N-[(2,5-difluorophenyl)methyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079923
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263971
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 106177711
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine (CID 103079659) is N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine?
The InChIKey is KDRRZGVCNUMTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-17-7-11(18(19)20)12(16-17)15-5-4-8-2-3-9(13)6-10(8)14/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine has a molecular weight of 315.16 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).