[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C21H25ClN6O2 — CID 19479155

IUPAC[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2ccnn2COc2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN6O2/c1-16-17(13-25(2)24-16)14-26-9-11-27(12-10-26)21(29)19-7-8-23-28(19)15-30-20-6-4-3-5-18(20)22/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyMWMLTRPCSCTIAU-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.57
Rot. Bonds6

About [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19479155) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19479155
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2ccnn2COc2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN6O2/c1-16-17(13-25(2)24-16)14-26-9-11-27(12-10-26)21(29)19-7-8-23-28(19)15-30-20-6-4-3-5-18(20)22/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyMWMLTRPCSCTIAU-UHFFFAOYSA-N
XLogP2.57
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479156
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479147
ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19479138
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19479146
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19503182
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19293255
2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489779
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
[5-[(4-chloro-2-methylphenoxy)methyl]furan-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333770
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19507370
[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19473098
2-[5-(4-benzylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482322

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19479155) is [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2ccnn2COc2ccccc2Cl)CC1.
What is the InChIKey of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is MWMLTRPCSCTIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-16-17(13-25(2)24-16)14-26-9-11-27(12-10-26)21(29)19-7-8-23-28(19)15-30-20-6-4-3-5-18(20)22/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 428.92 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19479155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).