2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane

C16H27N3 — CID 79117652

IUPAC2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
SMILESCCc1cc(CC2(C3CC3)CCCCCN2)n(C)n1
InChIInChI=1S/C16H27N3/c1-3-14-11-15(19(2)18-14)12-16(13-7-8-13)9-5-4-6-10-17-16/h11,13,17H,3-10,12H2,1-2H3
InChIKeyRUTAKMNFVVZNOO-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.84
Rot. Bonds4

About 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane

2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane (PubChem CID 79117652) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane.

Molecular Properties

Compound Name2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
PubChem CID79117652
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
SMILESCCc1cc(CC2(C3CC3)CCCCCN2)n(C)n1
InChIInChI=1S/C16H27N3/c1-3-14-11-15(19(2)18-14)12-16(13-7-8-13)9-5-4-6-10-17-16/h11,13,17H,3-10,12H2,1-2H3
InChIKeyRUTAKMNFVVZNOO-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methanamine
CID 33781805
(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methanamine
CID 33781822
4-(2-ethyl-5-methyl-2H-pyrazol-3-yl)-piperidine
CID 11708208
Piperidine, 4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]-
CID 11608470
(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine
CID 134377719
(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine
CID 134377758
3-(6,6-Difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole
CID 139481283
4-[3,5-Di(propan-2-yl)pyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 153522254
(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine
CID 155032697
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylethanamine;ethane
CID 164926385
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylethanamine
CID 164926386
3-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-N-ethylpentan-1-amine
CID 169105320

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
The IUPAC name of 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane (CID 79117652) is 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane.
What is the SMILES notation for 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
The canonical SMILES for 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane is CCc1cc(CC2(C3CC3)CCCCCN2)n(C)n1.
What is the InChIKey of 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
The InChIKey is RUTAKMNFVVZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-14-11-15(19(2)18-14)12-16(13-7-8-13)9-5-4-6-10-17-16/h11,13,17H,3-10,12H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane has a molecular weight of 261.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane is sourced from PubChem (CID 79117652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).