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

C14H24N4O2 — CID 65061839

IUPAC2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCn1cc(C(C)N2CCCN(CC(=O)O)CC2)cn1
InChIInChI=1S/C14H24N4O2/c1-3-18-10-13(9-15-18)12(2)17-6-4-5-16(7-8-17)11-14(19)20/h9-10,12H,3-8,11H2,1-2H3,(H,19,20)
InChIKeyPILDIHSYKVVDKA-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.06
Rot. Bonds5

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

2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061839) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061839
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCn1cc(C(C)N2CCCN(CC(=O)O)CC2)cn1
InChIInChI=1S/C14H24N4O2/c1-3-18-10-13(9-15-18)12(2)17-6-4-5-16(7-8-17)11-14(19)20/h9-10,12H,3-8,11H2,1-2H3,(H,19,20)
InChIKeyPILDIHSYKVVDKA-UHFFFAOYSA-N
XLogP1.06
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 106758949
3-[1-[1-(1-ethylpyrazol-4-yl)ethyl]piperidin-4-yl]oxypropanoic acid
CID 65065533
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063880
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 65061746
2-[4-[1-(3,4-difluorophenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055580
2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
CID 65061692
2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62901402
2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835
4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid (CID 65061839) is 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid is CCn1cc(C(C)N2CCCN(CC(=O)O)CC2)cn1.
What is the InChIKey of 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is PILDIHSYKVVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-18-10-13(9-15-18)12(2)17-6-4-5-16(7-8-17)11-14(19)20/h9-10,12H,3-8,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 280.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).