[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone

C21H25Cl2N5O3 — CID 19615316

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H25Cl2N5O3/c1-25-19(13-18(24-25)20(29)28-8-10-31-11-9-28)21(30)27-6-4-26(5-7-27)14-15-2-3-16(22)17(23)12-15/h2-3,12-13H,4-11,14H2,1H3
InChIKeyPGNCOPMCMGGVSK-UHFFFAOYSA-N
MW466.37 g/mol
LogP2.16
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone (PubChem CID 19615316) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
PubChem CID19615316
Molecular FormulaC21H25Cl2N5O3
Molecular Weight466.37 g/mol
Exact Mass465.13
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H25Cl2N5O3/c1-25-19(13-18(24-25)20(29)28-8-10-31-11-9-28)21(30)27-6-4-26(5-7-27)14-15-2-3-16(22)17(23)12-15/h2-3,12-13H,4-11,14H2,1H3
InChIKeyPGNCOPMCMGGVSK-UHFFFAOYSA-N
XLogP2.16
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441764
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 19478074
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 17026703
N-(3,5-dichloro-2-pyridinyl)-1-methyl-3-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 19615299
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
CID 19279430
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone (CID 19615316) is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone is Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone?
The InChIKey is PGNCOPMCMGGVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3/c1-25-19(13-18(24-25)20(29)28-8-10-31-11-9-28)21(30)27-6-4-26(5-7-27)14-15-2-3-16(22)17(23)12-15/h2-3,12-13H,4-11,14H2,1H3.
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone has a molecular weight of 466.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 19615316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).