(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

C17H19Cl3N4O — CID 19478940

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1Cl
InChIInChI=1S/C17H19Cl3N4O/c1-11-15(20)16(22(2)21-11)17(25)24-8-6-23(7-9-24)10-12-13(18)4-3-5-14(12)19/h3-5H,6-10H2,1-2H3
InChIKeyIMNONHHJKXJWTM-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.65
Rot. Bonds3

About (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19478940) has the molecular formula C17H19Cl3N4O and a molecular weight of 401.73 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19478940
Molecular FormulaC17H19Cl3N4O
Molecular Weight401.73 g/mol
Exact Mass400.06
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1Cl
InChIInChI=1S/C17H19Cl3N4O/c1-11-15(20)16(22(2)21-11)17(25)24-8-6-23(7-9-24)10-12-13(18)4-3-5-14(12)19/h3-5H,6-10H2,1-2H3
InChIKeyIMNONHHJKXJWTM-UHFFFAOYSA-N
XLogP3.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 4773706
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032
ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
CID 19279430
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70704384
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560111
5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 17026703
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19327679
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19327676
(2-bromophenyl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327543
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527458

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19478940) is (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is Cc1nn(C)c(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is IMNONHHJKXJWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3N4O/c1-11-15(20)16(22(2)21-11)17(25)24-8-6-23(7-9-24)10-12-13(18)4-3-5-14(12)19/h3-5H,6-10H2,1-2H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 401.73 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19478940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).