2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile

C23H22Cl2N6O — CID 55791283

IUPAC2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C23H22Cl2N6O/c1-15-19(16(2)31(28-15)21-4-3-18(24)12-20(21)25)13-23(32)30-9-7-29(8-10-30)22-11-17(14-26)5-6-27-22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRHFWMOJZVYCGPV-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.95
Rot. Bonds4

About 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 55791283) has the molecular formula C23H22Cl2N6O and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID55791283
Molecular FormulaC23H22Cl2N6O
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C23H22Cl2N6O/c1-15-19(16(2)31(28-15)21-4-3-18(24)12-20(21)25)13-23(32)30-9-7-29(8-10-30)22-11-17(14-26)5-6-27-22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRHFWMOJZVYCGPV-UHFFFAOYSA-N
XLogP3.95
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55752716
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112838812
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
1-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-2-carboxamide
CID 112830468
2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 138460189
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86998087
1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119469723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 55791283) is 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile is Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is RHFWMOJZVYCGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O/c1-15-19(16(2)31(28-15)21-4-3-18(24)12-20(21)25)13-23(32)30-9-7-29(8-10-30)22-11-17(14-26)5-6-27-22/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 469.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 55791283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).