2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid

C11H16N4O3 — CID 62823385

IUPAC2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C11H16N4O3/c16-10(17)8-14-4-1-5-15(7-6-14)11(18)9-2-3-12-13-9/h2-3H,1,4-8H2,(H,12,13)(H,16,17)
InChIKeyLJUOHNPZPVWONZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.36
Rot. Bonds3

About 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823385) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823385
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C11H16N4O3/c16-10(17)8-14-4-1-5-15(7-6-14)11(18)9-2-3-12-13-9/h2-3H,1,4-8H2,(H,12,13)(H,16,17)
InChIKeyLJUOHNPZPVWONZ-UHFFFAOYSA-N
XLogP-0.36
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
(4-methylpiperazin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 60779006
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70758686
2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824459
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62317788
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62823385) is 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2ccn[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is LJUOHNPZPVWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(17)8-14-4-1-5-15(7-6-14)11(18)9-2-3-12-13-9/h2-3H,1,4-8H2,(H,12,13)(H,16,17).
What are the key properties of 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).