2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine

C12H23N5 — CID 62127922

IUPAC2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
SMILESCn1cc(CN2CCCN(CCN)CC2)cn1
InChIInChI=1S/C12H23N5/c1-15-10-12(9-14-15)11-17-5-2-4-16(6-3-13)7-8-17/h9-10H,2-8,11,13H2,1H3
InChIKeyCYQAUSAORTWSLU-UHFFFAOYSA-N
MW237.35 g/mol
LogP-0.11
Rot. Bonds4

About 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine

2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine (PubChem CID 62127922) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
PubChem CID62127922
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
SMILESCn1cc(CN2CCCN(CCN)CC2)cn1
InChIInChI=1S/C12H23N5/c1-15-10-12(9-14-15)11-17-5-2-4-16(6-3-13)7-8-17/h9-10H,2-8,11,13H2,1H3
InChIKeyCYQAUSAORTWSLU-UHFFFAOYSA-N
XLogP-0.11
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 103000108
2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 82476514
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
5-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridin-2-amine
CID 62127280
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832
4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridin-3-amine
CID 62127614
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
N-[(1-methylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 43231929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine (CID 62127922) is 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine is Cn1cc(CN2CCCN(CCN)CC2)cn1.
What is the InChIKey of 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
The InChIKey is CYQAUSAORTWSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-15-10-12(9-14-15)11-17-5-2-4-16(6-3-13)7-8-17/h9-10H,2-8,11,13H2,1H3.
What are the key properties of 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine has a molecular weight of 237.35 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 62127922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).