2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid

C13H22N4O2 — CID 106758949

IUPAC2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(c1ccnn1C)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H22N4O2/c1-11(12-4-5-14-15(12)2)17-7-3-6-16(8-9-17)10-13(18)19/h4-5,11H,3,6-10H2,1-2H3,(H,18,19)
InChIKeyDXOZMTROXKVMSS-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.57
Rot. Bonds4

About 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 106758949) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID106758949
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(c1ccnn1C)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H22N4O2/c1-11(12-4-5-14-15(12)2)17-7-3-6-16(8-9-17)10-13(18)19/h4-5,11H,3,6-10H2,1-2H3,(H,18,19)
InChIKeyDXOZMTROXKVMSS-UHFFFAOYSA-N
XLogP0.57
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061839
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
1-[1-(2-methylpyrazol-3-yl)ethyl]piperidine-4-carboxylic acid
CID 106758916
2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 65061746
2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 65055730
1-[1-(2-methylpyrazol-3-yl)ethyl]piperazine
CID 83830839
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
CID 65061692

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid (CID 106758949) is 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid is CC(c1ccnn1C)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is DXOZMTROXKVMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-11(12-4-5-14-15(12)2)17-7-3-6-16(8-9-17)10-13(18)19/h4-5,11H,3,6-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 266.34 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 106758949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).