2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol

C24H32N6O — CID 156887595

IUPAC2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
SMILESCCCn1ncc(-c2ccc(C3=NN=C(N4CCNCC4)CC(CC)=C3)c(O)c2)c1C
InChIInChI=1S/C24H32N6O/c1-4-10-30-17(3)21(16-26-30)19-6-7-20(23(31)15-19)22-13-18(5-2)14-24(28-27-22)29-11-8-25-9-12-29/h6-7,13,15-16,25,31H,4-5,8-12,14H2,1-3H3
InChIKeyVDEWYPRGNMOAFN-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.72
Rot. Bonds5

About 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol (PubChem CID 156887595) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
PubChem CID156887595
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
SMILESCCCn1ncc(-c2ccc(C3=NN=C(N4CCNCC4)CC(CC)=C3)c(O)c2)c1C
InChIInChI=1S/C24H32N6O/c1-4-10-30-17(3)21(16-26-30)19-6-7-20(23(31)15-19)22-13-18(5-2)14-24(28-27-22)29-11-8-25-9-12-29/h6-7,13,15-16,25,31H,4-5,8-12,14H2,1-3H3
InChIKeyVDEWYPRGNMOAFN-UHFFFAOYSA-N
XLogP3.72
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
CID 156887983
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
CID 156887737
(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
CID 156887994
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(triazolo[1,5-a]pyridin-5-yl)phenol
CID 153348690
2-fluoro-5-(5-methyl-1-propylpyrazol-4-yl)benzoic acid
CID 66098697
5-[3-ethyl-4-[5-ethyl-3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4H-diazepin-7-yl]phenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 153348631
[3-fluoro-4-(5-methyl-1-propylpyrazol-4-yl)phenyl]methanamine
CID 81440629
1-[(4-methylphenyl)methyl]-4-[5-(5-methyl-1-propylpyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
CID 45240771

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol?
The IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol (CID 156887595) is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol?
The canonical SMILES for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol is CCCn1ncc(-c2ccc(C3=NN=C(N4CCNCC4)CC(CC)=C3)c(O)c2)c1C.
What is the InChIKey of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol?
The InChIKey is VDEWYPRGNMOAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-4-10-30-17(3)21(16-26-30)19-6-7-20(23(31)15-19)22-13-18(5-2)14-24(28-27-22)29-11-8-25-9-12-29/h6-7,13,15-16,25,31H,4-5,8-12,14H2,1-3H3.
What are the key properties of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol?
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol has a molecular weight of 420.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol is sourced from PubChem (CID 156887595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).