(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine

C17H32N4 — CID 164635296

IUPAC(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine
SMILESCc1n[nH]c(C)c1CCCN[C@@H](C)CN1CCCCCC1
InChIInChI=1S/C17H32N4/c1-14(13-21-11-6-4-5-7-12-21)18-10-8-9-17-15(2)19-20-16(17)3/h14,18H,4-13H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyVFRZOXLPWKQBAR-AWEZNQCLSA-N
MW292.47 g/mol
LogP2.81
Rot. Bonds7

About (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine

(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine (PubChem CID 164635296) has the molecular formula C17H32N4 and a molecular weight of 292.47 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine
PubChem CID164635296
Molecular FormulaC17H32N4
Molecular Weight292.47 g/mol
Exact Mass292.26
IUPAC Name(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine
SMILESCc1n[nH]c(C)c1CCCN[C@@H](C)CN1CCCCCC1
InChIInChI=1S/C17H32N4/c1-14(13-21-11-6-4-5-7-12-21)18-10-8-9-17-15(2)19-20-16(17)3/h14,18H,4-13H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyVFRZOXLPWKQBAR-AWEZNQCLSA-N
XLogP2.81
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
CID 71695369
(2E)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2-dimethylbut-2-en-1-amine
CID 50978581
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 50979543
9-[(3,5-Dimethyl-1H-pyrazol-4-YL)methyl]-3,9-diazaspiro[5.6]dodecane
CID 74248039
(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 95225503
(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine
CID 99927891
(2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 95225504
N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpiperidin-3-amine
CID 56707934
1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazine
CID 53407647
1-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-N-methylmethanamine
CID 54847438
4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methylpiperidine
CID 59926377
2-[3-(2-aminoethyl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 66692568

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
The IUPAC name of (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine (CID 164635296) is (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
The canonical SMILES for (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine is Cc1n[nH]c(C)c1CCCN[C@@H](C)CN1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
The InChIKey is VFRZOXLPWKQBAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H32N4/c1-14(13-21-11-6-4-5-7-12-21)18-10-8-9-17-15(2)19-20-16(17)3/h14,18H,4-13H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine?
(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine has a molecular weight of 292.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine is sourced from PubChem (CID 164635296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).