3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate

C18H24N2O3 — CID 154824404

IUPAC3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate
SMILESCOc1ccc(CCc2cc(C(=O)OCCC(C)C)n[nH]2)cc1
InChIInChI=1S/C18H24N2O3/c1-13(2)10-11-23-18(21)17-12-15(19-20-17)7-4-14-5-8-16(22-3)9-6-14/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,20)
InChIKeyKQGNUZUXWRYRJI-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.41
Rot. Bonds8

About 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate

3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate (PubChem CID 154824404) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate
PubChem CID154824404
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate
SMILESCOc1ccc(CCc2cc(C(=O)OCCC(C)C)n[nH]2)cc1
InChIInChI=1S/C18H24N2O3/c1-13(2)10-11-23-18(21)17-12-15(19-20-17)7-4-14-5-8-16(22-3)9-6-14/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,20)
InChIKeyKQGNUZUXWRYRJI-UHFFFAOYSA-N
XLogP3.41
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate
CID 82634698
2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
CID 60554709
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 24671310
N,5-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 155753629
3-methylbutyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526036
3-methylbutyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103243
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544
2-(4-methoxyphenyl)ethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571146
3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
CID 175119361
methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
CID 137425461

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate (CID 154824404) is 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate is COc1ccc(CCc2cc(C(=O)OCCC(C)C)n[nH]2)cc1.
What is the InChIKey of 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate?
The InChIKey is KQGNUZUXWRYRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(2)10-11-23-18(21)17-12-15(19-20-17)7-4-14-5-8-16(22-3)9-6-14/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate?
3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 154824404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).