(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol

C13H14Cl2N4O3 — CID 95620512

IUPAC(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
SMILESCc1nn(C)c(NC[C@@H](O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl2N4O3/c1-7-12(19(21)22)13(18(2)17-7)16-6-11(20)9-4-3-8(14)5-10(9)15/h3-5,11,16,20H,6H2,1-2H3/t11-/m1/s1
InChIKeySJFFEWGZPOPQME-LLVKDONJSA-N
MW345.19 g/mol
LogP3.09
Rot. Bonds5

About (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol

(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol (PubChem CID 95620512) has the molecular formula C13H14Cl2N4O3 and a molecular weight of 345.19 g/mol. Its IUPAC name is (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
PubChem CID95620512
Molecular FormulaC13H14Cl2N4O3
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
SMILESCc1nn(C)c(NC[C@@H](O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl2N4O3/c1-7-12(19(21)22)13(18(2)17-7)16-6-11(20)9-4-3-8(14)5-10(9)15/h3-5,11,16,20H,6H2,1-2H3/t11-/m1/s1
InChIKeySJFFEWGZPOPQME-LLVKDONJSA-N
XLogP3.09
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 125420653
N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 126827692
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
The IUPAC name of (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol (CID 95620512) is (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol.
What is the SMILES notation for (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
The canonical SMILES for (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol is Cc1nn(C)c(NC[C@@H](O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
The InChIKey is SJFFEWGZPOPQME-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14Cl2N4O3/c1-7-12(19(21)22)13(18(2)17-7)16-6-11(20)9-4-3-8(14)5-10(9)15/h3-5,11,16,20H,6H2,1-2H3/t11-/m1/s1.
What are the key properties of (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol has a molecular weight of 345.19 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 95620512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).