1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane

C18H26N4 — CID 91794687

IUPAC1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCc1cc(C)c(CN2CCCN(C)CC2)c(-n2cccn2)c1
InChIInChI=1S/C18H26N4/c1-15-12-16(2)17(18(13-15)22-9-4-6-19-22)14-21-8-5-7-20(3)10-11-21/h4,6,9,12-13H,5,7-8,10-11,14H2,1-3H3
InChIKeyOPZFDTCRRWWQSG-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.63
Rot. Bonds3

About 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane

1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 91794687) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID91794687
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCc1cc(C)c(CN2CCCN(C)CC2)c(-n2cccn2)c1
InChIInChI=1S/C18H26N4/c1-15-12-16(2)17(18(13-15)22-9-4-6-19-22)14-21-8-5-7-20(3)10-11-21/h4,6,9,12-13H,5,7-8,10-11,14H2,1-3H3
InChIKeyOPZFDTCRRWWQSG-UHFFFAOYSA-N
XLogP2.63
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane (CID 91794687) is 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane is Cc1cc(C)c(CN2CCCN(C)CC2)c(-n2cccn2)c1.
What is the InChIKey of 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is OPZFDTCRRWWQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-15-12-16(2)17(18(13-15)22-9-4-6-19-22)14-21-8-5-7-20(3)10-11-21/h4,6,9,12-13H,5,7-8,10-11,14H2,1-3H3.
What are the key properties of 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane?
1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 298.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 91794687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).