2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid

C17H18N4O2 — CID 19621343

IUPAC2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid
SMILESCCn1cc(-c2ccn(Cc3ccccc3C(=O)O)n2)c(C)n1
InChIInChI=1S/C17H18N4O2/c1-3-20-11-15(12(2)18-20)16-8-9-21(19-16)10-13-6-4-5-7-14(13)17(22)23/h4-9,11H,3,10H2,1-2H3,(H,22,23)
InChIKeyKNSJEDXXZUCABN-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.82
Rot. Bonds5

About 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid

2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 19621343) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID19621343
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid
SMILESCCn1cc(-c2ccn(Cc3ccccc3C(=O)O)n2)c(C)n1
InChIInChI=1S/C17H18N4O2/c1-3-20-11-15(12(2)18-20)16-8-9-21(19-16)10-13-6-4-5-7-14(13)17(22)23/h4-9,11H,3,10H2,1-2H3,(H,22,23)
InChIKeyKNSJEDXXZUCABN-UHFFFAOYSA-N
XLogP2.82
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 19621345
2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
CID 126966296
2-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]ethanamine
CID 19621340
1-ethyl-3-methyl-4-phenylpyrazole
CID 59678081
2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
CID 126966178
[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanol
CID 66509490
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 146135814
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511597
3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495805
2-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]acetic acid
CID 19621295
3-chloro-4-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
CID 81308147

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid (CID 19621343) is 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid is CCn1cc(-c2ccn(Cc3ccccc3C(=O)O)n2)c(C)n1.
What is the InChIKey of 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is KNSJEDXXZUCABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-3-20-11-15(12(2)18-20)16-8-9-21(19-16)10-13-6-4-5-7-14(13)17(22)23/h4-9,11H,3,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid?
2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 310.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 19621343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).