3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane

C14H26N4 — CID 64871956

IUPAC3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane
SMILESCC1CN(Cc2ccn(C(C)C)n2)C(C)CCN1
InChIInChI=1S/C14H26N4/c1-11(2)18-8-6-14(16-18)10-17-9-12(3)15-7-5-13(17)4/h6,8,11-13,15H,5,7,9-10H2,1-4H3
InChIKeyQMHHHYLDBWNARC-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.04
Rot. Bonds3

About 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane

3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane (PubChem CID 64871956) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane
PubChem CID64871956
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane
SMILESCC1CN(Cc2ccn(C(C)C)n2)C(C)CCN1
InChIInChI=1S/C14H26N4/c1-11(2)18-8-6-14(16-18)10-17-9-12(3)15-7-5-13(17)4/h6,8,11-13,15H,5,7,9-10H2,1-4H3
InChIKeyQMHHHYLDBWNARC-UHFFFAOYSA-N
XLogP2.04
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-5-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine
CID 64844786
5-cyclopropyl-2-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine
CID 64862206
2,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperazine
CID 64845272
1-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,5-dimethylpiperazine
CID 120906075
3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
1-[(6-methoxy-2-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870564
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole
CID 102784910
3-tert-butyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine
CID 64834620
1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine
CID 64771238
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870565
3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-ol
CID 114502720

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane (CID 64871956) is 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane is CC1CN(Cc2ccn(C(C)C)n2)C(C)CCN1.
What is the InChIKey of 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane?
The InChIKey is QMHHHYLDBWNARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-11(2)18-8-6-14(16-18)10-17-9-12(3)15-7-5-13(17)4/h6,8,11-13,15H,5,7,9-10H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane?
3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane has a molecular weight of 250.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64871956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).