1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid

C19H19N3O2 — CID 171090685

IUPAC1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)cn2)cc(C)c1Cc1ccccn1
InChIInChI=1S/C19H19N3O2/c1-13-7-15(11-22-12-16(10-21-22)19(23)24)8-14(2)18(13)9-17-5-3-4-6-20-17/h3-8,10,12H,9,11H2,1-2H3,(H,23,24)
InChIKeyXRFATLKWYYOKRV-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.23
Rot. Bonds5

About 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid

1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 171090685) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID171090685
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)cn2)cc(C)c1Cc1ccccn1
InChIInChI=1S/C19H19N3O2/c1-13-7-15(11-22-12-16(10-21-22)19(23)24)8-14(2)18(13)9-17-5-3-4-6-20-17/h3-8,10,12H,9,11H2,1-2H3,(H,23,24)
InChIKeyXRFATLKWYYOKRV-UHFFFAOYSA-N
XLogP3.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
2-[[4-(2,2-dimethylpropyl)pyrazol-1-yl]methyl]pyridine;hydrochloride
CID 161483819
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502770
3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
CID 110452864
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 166718894
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-1-benzylpyrazole-4-carboxamide
CID 58081323

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid (CID 171090685) is 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid is Cc1cc(Cn2cc(C(=O)O)cn2)cc(C)c1Cc1ccccn1.
What is the InChIKey of 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is XRFATLKWYYOKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-7-15(11-22-12-16(10-21-22)19(23)24)8-14(2)18(13)9-17-5-3-4-6-20-17/h3-8,10,12H,9,11H2,1-2H3,(H,23,24).
What are the key properties of 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 171090685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).