1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H26N6O — CID 56754651

IUPAC1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cccc(-c2cn[nH]c2C2CCN(C(=O)CCCn3cncn3)CC2)c1
InChIInChI=1S/C21H26N6O/c1-16-4-2-5-18(12-16)19-13-23-25-21(19)17-7-10-26(11-8-17)20(28)6-3-9-27-15-22-14-24-27/h2,4-5,12-15,17H,3,6-11H2,1H3,(H,23,25)
InChIKeyCCNMEHDFNPCWIL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.16
Rot. Bonds6

About 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56754651) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56754651
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cccc(-c2cn[nH]c2C2CCN(C(=O)CCCn3cncn3)CC2)c1
InChIInChI=1S/C21H26N6O/c1-16-4-2-5-18(12-16)19-13-23-25-21(19)17-7-10-26(11-8-17)20(28)6-3-9-27-15-22-14-24-27/h2,4-5,12-15,17H,3,6-11H2,1H3,(H,23,25)
InChIKeyCCNMEHDFNPCWIL-UHFFFAOYSA-N
XLogP3.16
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 56738385
2-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid
CID 56741273
[1-(methoxymethyl)cyclobutyl]-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 70769822
3-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 56759715
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70706767
(2-hydroxy-4-methylphenyl)-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56752151
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56720943
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 92553657
2-methoxy-6-[[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
CID 42431673
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
6-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-4-amine
CID 56711059

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 56754651) is 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)CCCn3cncn3)CC2)c1.
What is the InChIKey of 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is CCNMEHDFNPCWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16-4-2-5-18(12-16)19-13-23-25-21(19)17-7-10-26(11-8-17)20(28)6-3-9-27-15-22-14-24-27/h2,4-5,12-15,17H,3,6-11H2,1H3,(H,23,25).
What are the key properties of 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 378.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56754651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).