4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid

C12H18N2O4 — CID 122171650

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)c1ccn(CCCC(=O)O)n1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)9-6-8-14(13-9)7-4-5-10(15)16/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyLEAVQHIPGFBMCE-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.70
Rot. Bonds5

About 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid (PubChem CID 122171650) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
PubChem CID122171650
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)c1ccn(CCCC(=O)O)n1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)9-6-8-14(13-9)7-4-5-10(15)16/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyLEAVQHIPGFBMCE-UHFFFAOYSA-N
XLogP1.70
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid (CID 122171650) is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid is CC(C)(C)OC(=O)c1ccn(CCCC(=O)O)n1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid?
The InChIKey is LEAVQHIPGFBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)9-6-8-14(13-9)7-4-5-10(15)16/h6,8H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 122171650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).