1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol

C18H20ClN3O — CID 118945759

IUPAC1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol
SMILESCNCC(O)(C1=CC=C(c2cn[nH]c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O/c1-20-12-18(23,16-6-8-17(19)9-7-16)15-4-2-13(3-5-15)14-10-21-22-11-14/h2,4,6-11,20,23H,3,5,12H2,1H3,(H,21,22)
InChIKeyAFAGFKQXXGQFQC-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.27
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol

1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol (PubChem CID 118945759) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol
PubChem CID118945759
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol
SMILESCNCC(O)(C1=CC=C(c2cn[nH]c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O/c1-20-12-18(23,16-6-8-17(19)9-7-16)15-4-2-13(3-5-15)14-10-21-22-11-14/h2,4,6-11,20,23H,3,5,12H2,1H3,(H,21,22)
InChIKeyAFAGFKQXXGQFQC-UHFFFAOYSA-N
XLogP3.27
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol with MolForge

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Related Compounds

1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]propan-1-ol
CID 151696156
1-(4-iodophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
CID 143374140
3-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]propan-1-ol
CID 11990842
3-amino-1-(4-chlorophenyl)-1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]propan-1-ol
CID 15603477
3-amino-1-(3,4-dichlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]propan-1-ol;ethane
CID 143374058
4-[1-(methylamino)-2-[4-(1H-pyrazol-4-yl)phenyl]propan-2-yl]aniline
CID 89020468
3-(4-chlorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
CID 71143204
2-(4-chlorophenyl)-3-methyl-1-(methylamino)butan-2-ol
CID 82040356
4-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole
CID 118191758
4-(4-chlorophenyl)-2,4-dimethylpentan-2-ol
CID 12969771
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
O-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methyl]hydroxylamine
CID 145474090

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol (CID 118945759) is 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol is CNCC(O)(C1=CC=C(c2cn[nH]c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol?
The InChIKey is AFAGFKQXXGQFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-20-12-18(23,16-6-8-17(19)9-7-16)15-4-2-13(3-5-15)14-10-21-22-11-14/h2,4,6-11,20,23H,3,5,12H2,1H3,(H,21,22).
What are the key properties of 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol?
1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol has a molecular weight of 329.83 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(methylamino)-1-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]ethanol is sourced from PubChem (CID 118945759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).