5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid

C17H20N2O3 — CID 115111420

IUPAC5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC1(CCc2ccc(-c3cc(C(=O)O)nn3C)cc2)CC1
InChIInChI=1S/C17H20N2O3/c1-19-15(11-14(18-19)16(20)21)13-5-3-12(4-6-13)7-8-17(22-2)9-10-17/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyBVMFKBXEUHWALX-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.90
Rot. Bonds6

About 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid

5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 115111420) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID115111420
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC1(CCc2ccc(-c3cc(C(=O)O)nn3C)cc2)CC1
InChIInChI=1S/C17H20N2O3/c1-19-15(11-14(18-19)16(20)21)13-5-3-12(4-6-13)7-8-17(22-2)9-10-17/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyBVMFKBXEUHWALX-UHFFFAOYSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid (CID 115111420) is 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid is COC1(CCc2ccc(-c3cc(C(=O)O)nn3C)cc2)CC1.
What is the InChIKey of 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is BVMFKBXEUHWALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-15(11-14(18-19)16(20)21)13-5-3-12(4-6-13)7-8-17(22-2)9-10-17/h3-6,11H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115111420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).