[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C19H23N7O — CID 77090594

IUPAC[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cc(C)c(CN2CCN(C(=O)c3ncn[nH]3)CC2)c(-n2cccn2)c1
InChIInChI=1S/C19H23N7O/c1-14-10-15(2)16(17(11-14)26-5-3-4-22-26)12-24-6-8-25(9-7-24)19(27)18-20-13-21-23-18/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,20,21,23)
InChIKeyIDJCIPIACCGBDG-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.57
Rot. Bonds4

About [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 77090594) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID77090594
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cc(C)c(CN2CCN(C(=O)c3ncn[nH]3)CC2)c(-n2cccn2)c1
InChIInChI=1S/C19H23N7O/c1-14-10-15(2)16(17(11-14)26-5-3-4-22-26)12-24-6-8-25(9-7-24)19(27)18-20-13-21-23-18/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,20,21,23)
InChIKeyIDJCIPIACCGBDG-UHFFFAOYSA-N
XLogP1.57
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 77082977
3-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 25448651
2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74246882
(3R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95867256
(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid
CID 154918892
[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 74238123
1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783001
1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one
CID 56861158
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135089296
1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 48558797
2-[(2S)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 30727209

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 77090594) is [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is Cc1cc(C)c(CN2CCN(C(=O)c3ncn[nH]3)CC2)c(-n2cccn2)c1.
What is the InChIKey of [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is IDJCIPIACCGBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-14-10-15(2)16(17(11-14)26-5-3-4-22-26)12-24-6-8-25(9-7-24)19(27)18-20-13-21-23-18/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,20,21,23).
What are the key properties of [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 365.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 77090594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).