1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile

C28H27N7O2 — CID 121263701

IUPAC1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1cccc(-n2cc(C#N)c(Nc4ccccn4)n2)c1CO)C3=O
InChIInChI=1S/C28H27N7O2/c1-28(2)13-18-12-23-27(37)34(11-10-33(23)24(18)14-28)21-6-5-7-22(20(21)17-36)35-16-19(15-29)26(32-35)31-25-8-3-4-9-30-25/h3-9,12,16,36H,10-11,13-14,17H2,1-2H3,(H,30,31,32)
InChIKeyRMXNHPLSNPRBGV-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.96
Rot. Bonds5

About 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile

1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile (PubChem CID 121263701) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile
PubChem CID121263701
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1cccc(-n2cc(C#N)c(Nc4ccccn4)n2)c1CO)C3=O
InChIInChI=1S/C28H27N7O2/c1-28(2)13-18-12-23-27(37)34(11-10-33(23)24(18)14-28)21-6-5-7-22(20(21)17-36)35-16-19(15-29)26(32-35)31-25-8-3-4-9-30-25/h3-9,12,16,36H,10-11,13-14,17H2,1-2H3,(H,30,31,32)
InChIKeyRMXNHPLSNPRBGV-UHFFFAOYSA-N
XLogP3.96
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile (CID 121263701) is 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile is CC1(C)Cc2cc3n(c2C1)CCN(c1cccc(-n2cc(C#N)c(Nc4ccccn4)n2)c1CO)C3=O.
What is the InChIKey of 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
The InChIKey is RMXNHPLSNPRBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-28(2)13-18-12-23-27(37)34(11-10-33(23)24(18)14-28)21-6-5-7-22(20(21)17-36)35-16-19(15-29)26(32-35)31-25-8-3-4-9-30-25/h3-9,12,16,36H,10-11,13-14,17H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile has a molecular weight of 493.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 121263701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).