2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide

C27H25N5O2 — CID 127038974

IUPAC2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide
SMILESCCc1cc2c(cc1-c1cnn(CC(=O)NC)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C27H25N5O2/c1-5-16-9-20-21(10-19(16)17-12-30-32(13-17)14-23(33)29-4)27(2,3)26-24(25(20)34)18-7-6-15(11-28)8-22(18)31-26/h6-10,12-13,31H,5,14H2,1-4H3,(H,29,33)
InChIKeyPJRUGXYYJHUYEI-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.08
Rot. Bonds4

About 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide

2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide (PubChem CID 127038974) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide
PubChem CID127038974
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide
SMILESCCc1cc2c(cc1-c1cnn(CC(=O)NC)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C27H25N5O2/c1-5-16-9-20-21(10-19(16)17-12-30-32(13-17)14-23(33)29-4)27(2,3)26-24(25(20)34)18-7-6-15(11-28)8-22(18)31-26/h6-10,12-13,31H,5,14H2,1-4H3,(H,29,33)
InChIKeyPJRUGXYYJHUYEI-UHFFFAOYSA-N
XLogP4.08
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide with MolForge

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Related Compounds

PF-477736
CID 135565545
2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
CID 135984730
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
2-(1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 44596891
9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
CID 127037083
9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
CID 127040272
5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
CID 118933302
7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447876
7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44447880
7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3-propyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447887
8-[1-(azetidine-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 127036345
(2-((1H-indazol-6-yl)methylamino)phenyl)(6-methyl-1H-indol-3-yl)methanone
CID 11257497

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide (CID 127038974) is 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide is CCc1cc2c(cc1-c1cnn(CC(=O)NC)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide?
The InChIKey is PJRUGXYYJHUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-5-16-9-20-21(10-19(16)17-12-30-32(13-17)14-23(33)29-4)27(2,3)26-24(25(20)34)18-7-6-15(11-28)8-22(18)31-26/h6-10,12-13,31H,5,14H2,1-4H3,(H,29,33).
What are the key properties of 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide?
2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide has a molecular weight of 451.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 127038974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).