tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate

C19H27N3O3 — CID 42873977

IUPACtert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate
SMILESCOc1cccc(-c2nn(C(=O)OC(C)(C)C)c(CC(C)C)c2N)c1
InChIInChI=1S/C19H27N3O3/c1-12(2)10-15-16(20)17(13-8-7-9-14(11-13)24-6)21-22(15)18(23)25-19(3,4)5/h7-9,11-12H,10,20H2,1-6H3
InChIKeySBYMAAPTGFJPGI-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate

tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate (PubChem CID 42873977) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate
PubChem CID42873977
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate
SMILESCOc1cccc(-c2nn(C(=O)OC(C)(C)C)c(CC(C)C)c2N)c1
InChIInChI=1S/C19H27N3O3/c1-12(2)10-15-16(20)17(13-8-7-9-14(11-13)24-6)21-22(15)18(23)25-19(3,4)5/h7-9,11-12H,10,20H2,1-6H3
InChIKeySBYMAAPTGFJPGI-UHFFFAOYSA-N
XLogP4.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-amino-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]pyrazole-1-carboxylate
CID 42873954
tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327794
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
tert-butyl 5-amino-3-(5-methoxy-3-pyridinyl)pyrazole-1-carboxylate
CID 59333103
tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
CID 53275176
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
4-amino-3-(3-methoxyphenyl)-1,2-thiazole-5-carboxylic acid
CID 13073206
3-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-2-methylpropanoic acid
CID 105423921
tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952923
1-methoxy-3-[2-(2-methylpropyl)phenyl]benzene
CID 151214684
[2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate (CID 42873977) is tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate is COc1cccc(-c2nn(C(=O)OC(C)(C)C)c(CC(C)C)c2N)c1.
What is the InChIKey of tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate?
The InChIKey is SBYMAAPTGFJPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)10-15-16(20)17(13-8-7-9-14(11-13)24-6)21-22(15)18(23)25-19(3,4)5/h7-9,11-12H,10,20H2,1-6H3.
What are the key properties of tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate?
tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate is sourced from PubChem (CID 42873977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).