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

C13H15ClN4O3 — CID 60500157

IUPAC1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
SMILESCc1nn(C)c(NCC(O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O3/c1-8-12(18(20)21)13(17(2)16-8)15-7-11(19)9-3-5-10(14)6-4-9/h3-6,11,15,19H,7H2,1-2H3
InChIKeyZAYHANPQSHJZAV-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.44
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol (PubChem CID 60500157) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
PubChem CID60500157
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
SMILESCc1nn(C)c(NCC(O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O3/c1-8-12(18(20)21)13(17(2)16-8)15-7-11(19)9-3-5-10(14)6-4-9/h3-6,11,15,19H,7H2,1-2H3
InChIKeyZAYHANPQSHJZAV-UHFFFAOYSA-N
XLogP2.44
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.44
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

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 95620512
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1-(4-chlorophenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethanol
CID 82538634
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol (CID 60500157) is 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol is Cc1nn(C)c(NCC(O)c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
The InChIKey is ZAYHANPQSHJZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-8-12(18(20)21)13(17(2)16-8)15-7-11(19)9-3-5-10(14)6-4-9/h3-6,11,15,19H,7H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol?
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol has a molecular weight of 310.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 60500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).