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

C16H18N2O3 — CID 115111419

IUPAC5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(CCC2(O)CC2)cc1
InChIInChI=1S/C16H18N2O3/c1-18-14(10-13(17-18)15(19)20)12-4-2-11(3-5-12)6-7-16(21)8-9-16/h2-5,10,21H,6-9H2,1H3,(H,19,20)
InChIKeyRRFZJCODHRPVBB-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.24
Rot. Bonds5

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

5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 115111419) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID115111419
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(CCC2(O)CC2)cc1
InChIInChI=1S/C16H18N2O3/c1-18-14(10-13(17-18)15(19)20)12-4-2-11(3-5-12)6-7-16(21)8-9-16/h2-5,10,21H,6-9H2,1H3,(H,19,20)
InChIKeyRRFZJCODHRPVBB-UHFFFAOYSA-N
XLogP2.24
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Xinidamine
CID 68675
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 2525984

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid (CID 115111419) is 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc(CCC2(O)CC2)cc1.
What is the InChIKey of 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is RRFZJCODHRPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18-14(10-13(17-18)15(19)20)12-4-2-11(3-5-12)6-7-16(21)8-9-16/h2-5,10,21H,6-9H2,1H3,(H,19,20).
What are the key properties of 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115111419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).