3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one

C24H33N7O — CID 86973909

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CCN(Cc4n[nH]c(C)n4)CC3)c2C)cc1
InChIInChI=1S/C24H33N7O/c1-17-5-7-21(8-6-17)15-31-19(3)22(18(2)28-31)9-10-24(32)30-13-11-29(12-14-30)16-23-25-20(4)26-27-23/h5-8H,9-16H2,1-4H3,(H,25,26,27)
InChIKeyLKOFNXKAGYCITP-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.56
Rot. Bonds7

About 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 86973909) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID86973909
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CCN(Cc4n[nH]c(C)n4)CC3)c2C)cc1
InChIInChI=1S/C24H33N7O/c1-17-5-7-21(8-6-17)15-31-19(3)22(18(2)28-31)9-10-24(32)30-13-11-29(12-14-30)16-23-25-20(4)26-27-23/h5-8H,9-16H2,1-4H3,(H,25,26,27)
InChIKeyLKOFNXKAGYCITP-UHFFFAOYSA-N
XLogP2.56
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971214
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973888
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
N-(3-aminopropyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119407891
1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 155968001
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one (CID 86973909) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one is Cc1ccc(Cn2nc(C)c(CCC(=O)N3CCN(Cc4n[nH]c(C)n4)CC3)c2C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is LKOFNXKAGYCITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-17-5-7-21(8-6-17)15-31-19(3)22(18(2)28-31)9-10-24(32)30-13-11-29(12-14-30)16-23-25-20(4)26-27-23/h5-8H,9-16H2,1-4H3,(H,25,26,27).
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 435.58 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86973909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).