(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone

C27H26N4O2 — CID 90501373

IUPAC(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C1c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C27H26N4O2/c1-27(2,3)31-25(29-14-8-9-15-29)20-16-30(17-21(20)28-31)26(32)24-18-10-4-6-12-22(18)33-23-13-7-5-11-19(23)24/h4-15,24H,16-17H2,1-3H3
InChIKeyNWZVHRDWVAQMFB-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.21
Rot. Bonds2

About (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone (PubChem CID 90501373) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
PubChem CID90501373
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C1c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C27H26N4O2/c1-27(2,3)31-25(29-14-8-9-15-29)20-16-30(17-21(20)28-31)26(32)24-18-10-4-6-12-22(18)33-23-13-7-5-11-19(23)24/h4-15,24H,16-17H2,1-3H3
InChIKeyNWZVHRDWVAQMFB-UHFFFAOYSA-N
XLogP5.21
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone?
The IUPAC name of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone (CID 90501373) is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone?
The canonical SMILES for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C1c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone?
The InChIKey is NWZVHRDWVAQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-27(2,3)31-25(29-14-8-9-15-29)20-16-30(17-21(20)28-31)26(32)24-18-10-4-6-12-22(18)33-23-13-7-5-11-19(23)24/h4-15,24H,16-17H2,1-3H3.
What are the key properties of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone?
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 90501373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).