tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate

C20H22F2N4O2 — CID 163292093

IUPACtert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2nn(C3(C)CC3)c(N)c2C#N)c(F)c1F
InChIInChI=1S/C20H22F2N4O2/c1-19(2,3)28-14(27)9-11-5-6-12(16(22)15(11)21)17-13(10-23)18(24)26(25-17)20(4)7-8-20/h5-6H,7-9,24H2,1-4H3
InChIKeyFHWCKMISOUQTTC-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate

tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate (PubChem CID 163292093) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate
PubChem CID163292093
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(-c2nn(C3(C)CC3)c(N)c2C#N)c(F)c1F
InChIInChI=1S/C20H22F2N4O2/c1-19(2,3)28-14(27)9-11-5-6-12(16(22)15(11)21)17-13(10-23)18(24)26(25-17)20(4)7-8-20/h5-6H,7-9,24H2,1-4H3
InChIKeyFHWCKMISOUQTTC-UHFFFAOYSA-N
XLogP3.68
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate with MolForge

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Related Compounds

5-amino-3-(4-ethyl-2,3-difluorophenyl)-1-(1-methylcyclopropyl)pyrazole-4-carbonitrile
CID 167058803
2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid
CID 163292018
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide
CID 167059281
N-[[4-(5-amino-4-cyano-1-cyclopentylpyrazol-3-yl)-2,3-difluorophenyl]methyl]-2-methoxybenzamide
CID 137358623
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
tert-butyl 2-(2-cyano-3-pyridinyl)acetate
CID 135394891
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
CID 167058938
tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate
CID 118085691
tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
CID 68926068
tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate
CID 137358833
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate (CID 163292093) is tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(-c2nn(C3(C)CC3)c(N)c2C#N)c(F)c1F.
What is the InChIKey of tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate?
The InChIKey is FHWCKMISOUQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-19(2,3)28-14(27)9-11-5-6-12(16(22)15(11)21)17-13(10-23)18(24)26(25-17)20(4)7-8-20/h5-6H,7-9,24H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate?
tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate has a molecular weight of 388.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate is sourced from PubChem (CID 163292093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).