1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

C21H27N5O2 — CID 90501234

IUPAC1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1
InChIInChI=1S/C21H27N5O2/c1-14-16(15(2)28-23-14)8-9-19(27)25-12-17-18(13-25)22-26(21(3,4)5)20(17)24-10-6-7-11-24/h6-7,10-11H,8-9,12-13H2,1-5H3
InChIKeyKOXGPQCJEIOFIL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.51
Rot. Bonds4

About 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 90501234) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID90501234
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1
InChIInChI=1S/C21H27N5O2/c1-14-16(15(2)28-23-14)8-9-19(27)25-12-17-18(13-25)22-26(21(3,4)5)20(17)24-10-6-7-11-24/h6-7,10-11H,8-9,12-13H2,1-5H3
InChIKeyKOXGPQCJEIOFIL-UHFFFAOYSA-N
XLogP3.51
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one with MolForge

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Related Compounds

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
CID 90501278
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
CID 90501294
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
CID 90501373
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
CID 90501402
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 134700820
7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 155880577
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90493170
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 97417122
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (CID 90501234) is 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is Cc1noc(C)c1CCC(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1.
What is the InChIKey of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is KOXGPQCJEIOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-16(15(2)28-23-14)8-9-19(27)25-12-17-18(13-25)22-26(21(3,4)5)20(17)24-10-6-7-11-24/h6-7,10-11H,8-9,12-13H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 381.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 90501234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).