3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid

C14H14N2O3 — CID 115111319

IUPAC3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C3(CO)CC3)c2)n[nH]1
InChIInChI=1S/C14H14N2O3/c17-8-14(4-5-14)10-3-1-2-9(6-10)11-7-12(13(18)19)16-15-11/h1-3,6-7,17H,4-5,8H2,(H,15,16)(H,18,19)
InChIKeyKNJSKJMXAVGKKM-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.80
Rot. Bonds4

About 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid

3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115111319) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115111319
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C3(CO)CC3)c2)n[nH]1
InChIInChI=1S/C14H14N2O3/c17-8-14(4-5-14)10-3-1-2-9(6-10)11-7-12(13(18)19)16-15-11/h1-3,6-7,17H,4-5,8H2,(H,15,16)(H,18,19)
InChIKeyKNJSKJMXAVGKKM-UHFFFAOYSA-N
XLogP1.80
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111313
3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373000
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117478941
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 114751786
3-[3-(2-methoxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111283

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid (CID 115111319) is 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc(C3(CO)CC3)c2)n[nH]1.
What is the InChIKey of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is KNJSKJMXAVGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-8-14(4-5-14)10-3-1-2-9(6-10)11-7-12(13(18)19)16-15-11/h1-3,6-7,17H,4-5,8H2,(H,15,16)(H,18,19).
What are the key properties of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).