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

C15H26ClN3 — CID 79118751

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane
SMILESCCCC1(Cc2c(Cl)c(C)nn2C)CCCCCN1
InChIInChI=1S/C15H26ClN3/c1-4-8-15(9-6-5-7-10-17-15)11-13-14(16)12(2)18-19(13)3/h17H,4-11H2,1-3H3
InChIKeyKLUGHOCZFXKYSE-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.63
Rot. Bonds4

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

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane (PubChem CID 79118751) 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-propylazepane.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane
PubChem CID79118751
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane
SMILESCCCC1(Cc2c(Cl)c(C)nn2C)CCCCCN1
InChIInChI=1S/C15H26ClN3/c1-4-8-15(9-6-5-7-10-17-15)11-13-14(16)12(2)18-19(13)3/h17H,4-11H2,1-3H3
InChIKeyKLUGHOCZFXKYSE-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1,3-dimethyl-5-[(2-propylpyrrolidin-2-yl)methyl]pyrazole
CID 66468066
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
CID 79117227
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-cyclopropylazepane
CID 79118582
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane
CID 79119255
4-chloro-5-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-dimethylpyrazole
CID 66033786
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-propylpiperidin-3-yl)ethanone
CID 116569815
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
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane
CID 79117211
5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66049102
2-[(4-methylphenyl)methyl]-2-propylpiperidine
CID 115058989
2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane
CID 102619096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane (CID 79118751) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane is CCCC1(Cc2c(Cl)c(C)nn2C)CCCCCN1.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane?
The InChIKey is KLUGHOCZFXKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-4-8-15(9-6-5-7-10-17-15)11-13-14(16)12(2)18-19(13)3/h17H,4-11H2,1-3H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane has a molecular weight of 283.85 g/mol, XLogP of 3.63, 4 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-propylazepane is sourced from PubChem (CID 79118751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).