4-pyrazol-1-ylbutanoic acid

C7H10N2O2 — CID 3066548

IUPAC4-pyrazol-1-ylbutanoic acid
SMILESO=C(O)CCCn1cccn1
InChIInChI=1S/C7H10N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H2,(H,10,11)
InChIKeyPQTCGHYOOHMITR-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.75
Rot. Bonds4

About 4-pyrazol-1-ylbutanoic acid

4-pyrazol-1-ylbutanoic acid (PubChem CID 3066548) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 4-pyrazol-1-ylbutanoic acid.

Molecular Properties

Compound Name4-pyrazol-1-ylbutanoic acid
PubChem CID3066548
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name4-pyrazol-1-ylbutanoic acid
SMILESO=C(O)CCCn1cccn1
InChIInChI=1S/C7H10N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H2,(H,10,11)
InChIKeyPQTCGHYOOHMITR-UHFFFAOYSA-N
XLogP0.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazol-1-ylacetic acid
CID 3717462
3-(1H-pyrazol-1-yl)propanoic acid
CID 1092972
3-(1H-Pyrazol-1-yl)butanoic acid
CID 3159310
2-methyl-3-(1H-pyrazol-1-yl)propanoic acid
CID 6483897
(2-Pyrazol-1-yl-ethylsulfanyl)-acetic acid
CID 650467
Ethyl 1H-pyrazole-1-butanoate
CID 3066547
2-(1H-Pyrazol-1-yl)propanoic acid
CID 16793133
alpha,alpha-Dimethyl-1H-pyrazole-1-acetic acid
CID 2763345
4,4,4-trifluoro-3-(1H-pyrazol-1-yl)butanoic acid
CID 63072862
2-fluoro-2-(1H-pyrazol-1-yl)acetic acid
CID 81298696
1-(1H-pyrazol-1-yl)cyclopropane-1-carboxylic acid
CID 91618696
(S)-2-(1-pyrazolyl)propionic acid
CID 42574694

Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-ylbutanoic acid?
The IUPAC name of 4-pyrazol-1-ylbutanoic acid (CID 3066548) is 4-pyrazol-1-ylbutanoic acid.
What is the SMILES notation for 4-pyrazol-1-ylbutanoic acid?
The canonical SMILES for 4-pyrazol-1-ylbutanoic acid is O=C(O)CCCn1cccn1.
What is the InChIKey of 4-pyrazol-1-ylbutanoic acid?
The InChIKey is PQTCGHYOOHMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H2,(H,10,11).
What are the key properties of 4-pyrazol-1-ylbutanoic acid?
4-pyrazol-1-ylbutanoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 3066548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).