4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid

C16H18N2O4 — CID 4962425

IUPAC4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C16H18N2O4/c1-10-14(8-9-15(19)22-3)11(2)18(17-10)13-6-4-12(5-7-13)16(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyDPACGCBBUBERRP-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.29
Rot. Bonds5

About 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid

4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid (PubChem CID 4962425) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid
PubChem CID4962425
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C16H18N2O4/c1-10-14(8-9-15(19)22-3)11(2)18(17-10)13-6-4-12(5-7-13)16(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyDPACGCBBUBERRP-UHFFFAOYSA-N
XLogP2.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid (CID 4962425) is 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid?
The InChIKey is DPACGCBBUBERRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-14(8-9-15(19)22-3)11(2)18(17-10)13-6-4-12(5-7-13)16(20)21/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid?
4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 4962425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).