2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane

C15H26ClN3 — CID 79117227

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
SMILESCc1nn(C)c(CC2(C(C)C)CCCCCN2)c1Cl
InChIInChI=1S/C15H26ClN3/c1-11(2)15(8-6-5-7-9-17-15)10-13-14(16)12(3)18-19(13)4/h11,17H,5-10H2,1-4H3
InChIKeyDMNRKAWCJSMDHM-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.48
Rot. Bonds3

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane (PubChem CID 79117227) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
PubChem CID79117227
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
SMILESCc1nn(C)c(CC2(C(C)C)CCCCCN2)c1Cl
InChIInChI=1S/C15H26ClN3/c1-11(2)15(8-6-5-7-9-17-15)10-13-14(16)12(3)18-19(13)4/h11,17H,5-10H2,1-4H3
InChIKeyDMNRKAWCJSMDHM-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole
CID 113470300
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-cyclopropylazepane
CID 79118582
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane
CID 79118751
1,3,5-trimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole
CID 113441523
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
CID 79118212
4-chloro-5-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-dimethylpyrazole
CID 66033786
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopropan-1-amine
CID 66025319
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081887
5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66049102
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
CID 66468320
2-(2-methylpropyl)-2-propan-2-ylazepane
CID 79119427

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane (CID 79117227) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane is Cc1nn(C)c(CC2(C(C)C)CCCCCN2)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
The InChIKey is DMNRKAWCJSMDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-11(2)15(8-6-5-7-9-17-15)10-13-14(16)12(3)18-19(13)4/h11,17H,5-10H2,1-4H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane has a molecular weight of 283.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane is sourced from PubChem (CID 79117227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).