3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C16H23ClN6O — CID 19560397

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1Cl
InChIInChI=1S/C16H23ClN6O/c1-13-15(17)12-23(19-13)4-3-16(24)22-7-5-21(6-8-22)11-14-9-18-20(2)10-14/h9-10,12H,3-8,11H2,1-2H3
InChIKeyBNCCRKIBQCNGSD-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.31
Rot. Bonds5

About 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560397) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560397
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1Cl
InChIInChI=1S/C16H23ClN6O/c1-13-15(17)12-23(19-13)4-3-16(24)22-7-5-21(6-8-22)11-14-9-18-20(2)10-14/h9-10,12H,3-8,11H2,1-2H3
InChIKeyBNCCRKIBQCNGSD-UHFFFAOYSA-N
XLogP1.31
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531533
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
3-(4-chloro-3-methylpyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19544017
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
CID 19289275
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560111
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 19560397) is 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is BNCCRKIBQCNGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-13-15(17)12-23(19-13)4-3-16(24)22-7-5-21(6-8-22)11-14-9-18-20(2)10-14/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 350.85 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).