1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane

C16H28N4 — CID 126947336

IUPAC1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane
SMILESCc1cnn(C2CCN(CCN3CCCCCC3)C2)c1
InChIInChI=1S/C16H28N4/c1-15-12-17-20(13-15)16-6-9-19(14-16)11-10-18-7-4-2-3-5-8-18/h12-13,16H,2-11,14H2,1H3
InChIKeyMVVAMTJYUFXIAD-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane

1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane (PubChem CID 126947336) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane
PubChem CID126947336
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane
SMILESCc1cnn(C2CCN(CCN3CCCCCC3)C2)c1
InChIInChI=1S/C16H28N4/c1-15-12-17-20(13-15)16-6-9-19(14-16)11-10-18-7-4-2-3-5-8-18/h12-13,16H,2-11,14H2,1H3
InChIKeyMVVAMTJYUFXIAD-UHFFFAOYSA-N
XLogP2.31
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]morpholine
CID 126947279
4-methyl-1-[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-3-yl]pyrazole
CID 126947449
1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpyrazole
CID 126947287
5-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]pentan-1-amine
CID 155741023
4-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole
CID 70661033
1-(8-methylnonyl)-3-(4-methylpyrazol-1-yl)piperidine
CID 155404629
1-[2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]ethyl]piperidine
CID 126901314
3-[[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 126947354
1-(1-cyclopentylpyrrolidin-3-yl)-4-methylpyrazole
CID 126947275
2-methyl-4-[[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyridazin-3-one
CID 126947361
1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one
CID 126947041
1-cyclobutyl-4-methylpyrazole
CID 59225391

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane?
The IUPAC name of 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane (CID 126947336) is 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane.
What is the SMILES notation for 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane?
The canonical SMILES for 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane is Cc1cnn(C2CCN(CCN3CCCCCC3)C2)c1.
What is the InChIKey of 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane?
The InChIKey is MVVAMTJYUFXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-15-12-17-20(13-15)16-6-9-19(14-16)11-10-18-7-4-2-3-5-8-18/h12-13,16H,2-11,14H2,1H3.
What are the key properties of 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane?
1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane has a molecular weight of 276.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane is sourced from PubChem (CID 126947336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).