[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

C21H28N4O2 — CID 136545816

IUPAC[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCOc1ccccc1CN1CCN(C(=O)c2nn(C)c3c2CCCC3)CC1
InChIInChI=1S/C21H28N4O2/c1-23-18-9-5-4-8-17(18)20(22-23)21(26)25-13-11-24(12-14-25)15-16-7-3-6-10-19(16)27-2/h3,6-7,10H,4-5,8-9,11-15H2,1-2H3
InChIKeyKHYSPJFTMSKCNN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.27
Rot. Bonds4

About [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (PubChem CID 136545816) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
PubChem CID136545816
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCOc1ccccc1CN1CCN(C(=O)c2nn(C)c3c2CCCC3)CC1
InChIInChI=1S/C21H28N4O2/c1-23-18-9-5-4-8-17(18)20(22-23)21(26)25-13-11-24(12-14-25)15-16-7-3-6-10-19(16)27-2/h3,6-7,10H,4-5,8-9,11-15H2,1-2H3
InChIKeyKHYSPJFTMSKCNN-UHFFFAOYSA-N
XLogP2.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
[(5R)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26141742
azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26143098
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389062
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110388981
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110389044

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The IUPAC name of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (CID 136545816) is [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The canonical SMILES for [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is COc1ccccc1CN1CCN(C(=O)c2nn(C)c3c2CCCC3)CC1.
What is the InChIKey of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The InChIKey is KHYSPJFTMSKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-18-9-5-4-8-17(18)20(22-23)21(26)25-13-11-24(12-14-25)15-16-7-3-6-10-19(16)27-2/h3,6-7,10H,4-5,8-9,11-15H2,1-2H3.
What are the key properties of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is sourced from PubChem (CID 136545816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).