[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C39H46N8O3 — CID 174683882

IUPAC[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-c3cc(-c4cccc(C(=O)N5CCN(C)CC5)c4)n(-c4cccc(C(=O)N5CCN(C)CC5)c4)n3)c2)CC1
InChIInChI=1S/C39H46N8O3/c1-41-13-19-44(20-14-41)37(48)31-9-4-7-29(25-31)35-28-36(30-8-5-10-32(26-30)38(49)45-21-15-42(2)16-22-45)47(40-35)34-12-6-11-33(27-34)39(50)46-23-17-43(3)18-24-46/h4-12,25-28H,13-24H2,1-3H3
InChIKeyPQLXIIMBEUEBID-UHFFFAOYSA-N
MW674.85 g/mol
LogP3.37
Rot. Bonds6

About [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 174683882) has the molecular formula C39H46N8O3 and a molecular weight of 674.85 g/mol. Its IUPAC name is [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID174683882
Molecular FormulaC39H46N8O3
Molecular Weight674.85 g/mol
Exact Mass674.37
IUPAC Name[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-c3cc(-c4cccc(C(=O)N5CCN(C)CC5)c4)n(-c4cccc(C(=O)N5CCN(C)CC5)c4)n3)c2)CC1
InChIInChI=1S/C39H46N8O3/c1-41-13-19-44(20-14-41)37(48)31-9-4-7-29(25-31)35-28-36(30-8-5-10-32(26-30)38(49)45-21-15-42(2)16-22-45)47(40-35)34-12-6-11-33(27-34)39(50)46-23-17-43(3)18-24-46/h4-12,25-28H,13-24H2,1-3H3
InChIKeyPQLXIIMBEUEBID-UHFFFAOYSA-N
XLogP3.37
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.85
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
(4-methyl-1,4-diazepan-1-yl)-[3-(5-methyltetrazol-1-yl)phenyl]methanone
CID 71709137
(4-methylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372090
[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89494171
CID 174584749
CID 174584749
3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
CID 177237060
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 174683882) is [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(-c3cc(-c4cccc(C(=O)N5CCN(C)CC5)c4)n(-c4cccc(C(=O)N5CCN(C)CC5)c4)n3)c2)CC1.
What is the InChIKey of [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PQLXIIMBEUEBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O3/c1-41-13-19-44(20-14-41)37(48)31-9-4-7-29(25-31)35-28-36(30-8-5-10-32(26-30)38(49)45-21-15-42(2)16-22-45)47(40-35)34-12-6-11-33(27-34)39(50)46-23-17-43(3)18-24-46/h4-12,25-28H,13-24H2,1-3H3.
What are the key properties of [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 674.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 174683882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).