1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine

C16H22N4 — CID 65070382

IUPAC1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine
SMILESCN1CCCC(Nc2cccc(-c3ccn[nH]3)c2)CC1
InChIInChI=1S/C16H22N4/c1-20-10-3-6-14(8-11-20)18-15-5-2-4-13(12-15)16-7-9-17-19-16/h2,4-5,7,9,12,14,18H,3,6,8,10-11H2,1H3,(H,17,19)
InChIKeyCRNDLXXAEOSANI-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.97
Rot. Bonds3

About 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine

1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine (PubChem CID 65070382) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine
PubChem CID65070382
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine
SMILESCN1CCCC(Nc2cccc(-c3ccn[nH]3)c2)CC1
InChIInChI=1S/C16H22N4/c1-20-10-3-6-14(8-11-20)18-15-5-2-4-13(12-15)16-7-9-17-19-16/h2,4-5,7,9,12,14,18H,3,6,8,10-11H2,1H3,(H,17,19)
InChIKeyCRNDLXXAEOSANI-UHFFFAOYSA-N
XLogP2.97
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine?
The IUPAC name of 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine (CID 65070382) is 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine.
What is the SMILES notation for 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine?
The canonical SMILES for 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine is CN1CCCC(Nc2cccc(-c3ccn[nH]3)c2)CC1.
What is the InChIKey of 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine?
The InChIKey is CRNDLXXAEOSANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-20-10-3-6-14(8-11-20)18-15-5-2-4-13(12-15)16-7-9-17-19-16/h2,4-5,7,9,12,14,18H,3,6,8,10-11H2,1H3,(H,17,19).
What are the key properties of 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine?
1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine has a molecular weight of 270.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine is sourced from PubChem (CID 65070382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).