3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate

C18H24N2O2 — CID 146657007

IUPAC3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCCC(C)C)nn1C(C)c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-13(2)10-11-22-18(21)17-12-14(3)20(19-17)15(4)16-8-6-5-7-9-16/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyIEVYGWZCWHXGMJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.00
Rot. Bonds6

About 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate

3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate (PubChem CID 146657007) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
PubChem CID146657007
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCCC(C)C)nn1C(C)c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-13(2)10-11-22-18(21)17-12-14(3)20(19-17)15(4)16-8-6-5-7-9-16/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyIEVYGWZCWHXGMJ-UHFFFAOYSA-N
XLogP4.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate (CID 146657007) is 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate is Cc1cc(C(=O)OCCC(C)C)nn1C(C)c1ccccc1.
What is the InChIKey of 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is IEVYGWZCWHXGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13(2)10-11-22-18(21)17-12-14(3)20(19-17)15(4)16-8-6-5-7-9-16/h5-9,12-13,15H,10-11H2,1-4H3.
What are the key properties of 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 146657007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).