2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid

C20H28N4O2 — CID 72861903

IUPAC2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
SMILESCC(C)CCn1cc(C(C(=O)O)N2CCC(c3ccncc3)CC2)cn1
InChIInChI=1S/C20H28N4O2/c1-15(2)5-12-24-14-18(13-22-24)19(20(25)26)23-10-6-17(7-11-23)16-3-8-21-9-4-16/h3-4,8-9,13-15,17,19H,5-7,10-12H2,1-2H3,(H,25,26)
InChIKeyBYIFXDPVUYOKRU-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.33
Rot. Bonds7

About 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid

2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid (PubChem CID 72861903) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
PubChem CID72861903
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
SMILESCC(C)CCn1cc(C(C(=O)O)N2CCC(c3ccncc3)CC2)cn1
InChIInChI=1S/C20H28N4O2/c1-15(2)5-12-24-14-18(13-22-24)19(20(25)26)23-10-6-17(7-11-23)16-3-8-21-9-4-16/h3-4,8-9,13-15,17,19H,5-7,10-12H2,1-2H3,(H,25,26)
InChIKeyBYIFXDPVUYOKRU-UHFFFAOYSA-N
XLogP3.33
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid (CID 72861903) is 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid is CC(C)CCn1cc(C(C(=O)O)N2CCC(c3ccncc3)CC2)cn1.
What is the InChIKey of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
The InChIKey is BYIFXDPVUYOKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)5-12-24-14-18(13-22-24)19(20(25)26)23-10-6-17(7-11-23)16-3-8-21-9-4-16/h3-4,8-9,13-15,17,19H,5-7,10-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid has a molecular weight of 356.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 72861903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).