(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H26N2O2 — CID 7913484

IUPAC(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O2/c1-16-21(17(2)25(24-16)20-9-7-6-8-10-20)22(26)27-15-18-11-13-19(14-12-18)23(3,4)5/h6-14H,15H2,1-5H3
InChIKeyPWHXUECOFIACGZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.14
Rot. Bonds4

About (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 7913484) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID7913484
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O2/c1-16-21(17(2)25(24-16)20-9-7-6-8-10-20)22(26)27-15-18-11-13-19(14-12-18)23(3,4)5/h6-14H,15H2,1-5H3
InChIKeyPWHXUECOFIACGZ-UHFFFAOYSA-N
XLogP5.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913575
benzyl 3-cyclohexyl-5-methyl-1-phenylpyrazole-4-carboxylate
CID 134951291
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882174
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913601
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9455836

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 7913484) is (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is PWHXUECOFIACGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16-21(17(2)25(24-16)20-9-7-6-8-10-20)22(26)27-15-18-11-13-19(14-12-18)23(3,4)5/h6-14H,15H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7913484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).