5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one

C24H27ClN6O — CID 46188779

IUPAC5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)NC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C24H27ClN6O/c1-24(2,3)27-18-10-11-29(15-18)21-9-8-20(12-26-21)30-13-16-14-31(28-22(16)23(30)32)19-6-4-17(25)5-7-19/h4-9,12,14,18,27H,10-11,13,15H2,1-3H3
InChIKeyVNUDVDYTQISQFR-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.05
Rot. Bonds4

About 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one

5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 46188779) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID46188779
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)NC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C24H27ClN6O/c1-24(2,3)27-18-10-11-29(15-18)21-9-8-20(12-26-21)30-13-16-14-31(28-22(16)23(30)32)19-6-4-17(25)5-7-19/h4-9,12,14,18,27H,10-11,13,15H2,1-3H3
InChIKeyVNUDVDYTQISQFR-UHFFFAOYSA-N
XLogP4.05
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 46188779) is 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)NC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.
What is the InChIKey of 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is VNUDVDYTQISQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-24(2,3)27-18-10-11-29(15-18)21-9-8-20(12-26-21)30-13-16-14-31(28-22(16)23(30)32)19-6-4-17(25)5-7-19/h4-9,12,14,18,27H,10-11,13,15H2,1-3H3.
What are the key properties of 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 450.97 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 46188779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).