(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate

C20H21N3O2 — CID 166359913

IUPAC(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccn(-c3cccnc3)n2)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)16-8-6-15(7-9-16)14-25-19(24)18-10-12-23(22-18)17-5-4-11-21-13-17/h4-13H,14H2,1-3H3
InChIKeyIALFEXPVULOFME-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.92
Rot. Bonds4

About (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate

(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 166359913) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID166359913
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccn(-c3cccnc3)n2)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)16-8-6-15(7-9-16)14-25-19(24)18-10-12-23(22-18)17-5-4-11-21-13-17/h4-13H,14H2,1-3H3
InChIKeyIALFEXPVULOFME-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546133
benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546555
(4-tert-butylphenyl)methyl N-pyridin-3-ylcarbamate
CID 1213745
(4-tert-butylphenyl)methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7246887
(4-tert-butylphenyl)methyl 5-aminopyridine-2-carboxylate
CID 81312491
ethane;1-pyridin-3-ylpyrazol-3-amine
CID 145010559
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484
benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
CID 61308676
3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 167867876
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55396611

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate (CID 166359913) is (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate is CC(C)(C)c1ccc(COC(=O)c2ccn(-c3cccnc3)n2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is IALFEXPVULOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2,3)16-8-6-15(7-9-16)14-25-19(24)18-10-12-23(22-18)17-5-4-11-21-13-17/h4-13H,14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate?
(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 166359913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).