ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate

C19H27N3O2 — CID 143176977

IUPACethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate
SMILESCCCCc1cc(N)n(-c2cccc(CC(C)C(=O)OCC)c2)n1
InChIInChI=1S/C19H27N3O2/c1-4-6-9-16-13-18(20)22(21-16)17-10-7-8-15(12-17)11-14(3)19(23)24-5-2/h7-8,10,12-14H,4-6,9,11,20H2,1-3H3
InChIKeyAPBQUFSGFLHIAA-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.54
Rot. Bonds8

About ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate

ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate (PubChem CID 143176977) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate
PubChem CID143176977
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nameethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate
SMILESCCCCc1cc(N)n(-c2cccc(CC(C)C(=O)OCC)c2)n1
InChIInChI=1S/C19H27N3O2/c1-4-6-9-16-13-18(20)22(21-16)17-10-7-8-15(12-17)11-14(3)19(23)24-5-2/h7-8,10,12-14H,4-6,9,11,20H2,1-3H3
InChIKeyAPBQUFSGFLHIAA-UHFFFAOYSA-N
XLogP3.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]acetamide
CID 143256407
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
3-heptyl-1-phenylpyrazol-5-amine
CID 43336725
3-butyl-1-pyridin-3-ylpyrazol-5-amine
CID 174520320
4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid
CID 137427954
3-butyl-1-(4-fluorophenyl)pyrazol-5-amine
CID 82082766
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(methylamino)propanamide
CID 119890557
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide
CID 119890553
4-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]pentanamide;dihydrochloride
CID 120565710
3-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-phenylpropanamide
CID 119890535
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride
CID 119890552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate (CID 143176977) is ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate is CCCCc1cc(N)n(-c2cccc(CC(C)C(=O)OCC)c2)n1.
What is the InChIKey of ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate?
The InChIKey is APBQUFSGFLHIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-6-9-16-13-18(20)22(21-16)17-10-7-8-15(12-17)11-14(3)19(23)24-5-2/h7-8,10,12-14H,4-6,9,11,20H2,1-3H3.
What are the key properties of ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate?
ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate has a molecular weight of 329.44 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 143176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).