2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one

C20H21ClN4O — CID 71202333

IUPAC2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
SMILESCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccn[nH]3)ccc2=O)CC1
InChIInChI=1S/C20H21ClN4O/c1-20(14-3-2-4-15(21)13-14)10-7-16(8-11-20)25-19(26)6-5-18(24-25)17-9-12-22-23-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,22,23)
InChIKeyDQYDEIMJZKXJFY-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.36
Rot. Bonds3

About 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one

2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one (PubChem CID 71202333) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
PubChem CID71202333
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
SMILESCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccn[nH]3)ccc2=O)CC1
InChIInChI=1S/C20H21ClN4O/c1-20(14-3-2-4-15(21)13-14)10-7-16(8-11-20)25-19(26)6-5-18(24-25)17-9-12-22-23-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,22,23)
InChIKeyDQYDEIMJZKXJFY-UHFFFAOYSA-N
XLogP4.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 71202341
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
CID 70296708
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
CID 71184446
1-chloro-3-(1-methylcyclopropyl)benzene;ethane
CID 171088326
tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 71184344
2-[4-(3-chlorophenyl)cyclohexyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 143705945
2-[4-(3-chlorophenyl)cyclohexyl]-6-(2-methylphenyl)pyridazin-3-one
CID 143706175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one?
The IUPAC name of 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one (CID 71202333) is 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one?
The canonical SMILES for 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one is CC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccn[nH]3)ccc2=O)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one?
The InChIKey is DQYDEIMJZKXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-20(14-3-2-4-15(21)13-14)10-7-16(8-11-20)25-19(26)6-5-18(24-25)17-9-12-22-23-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one?
2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one has a molecular weight of 368.87 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one is sourced from PubChem (CID 71202333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).