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

C26H23N5O2 — CID 127037085

IUPAC2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide
SMILESCCc1cc2c(cc1-c1cnn(CC(N)=O)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H23N5O2/c1-4-15-8-19-20(9-18(15)16-11-29-31(12-16)13-22(28)32)26(2,3)25-23(24(19)33)17-6-5-14(10-27)7-21(17)30-25/h5-9,11-12,30H,4,13H2,1-3H3,(H2,28,32)
InChIKeyLQSOZSVWYPVOHQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.82
Rot. Bonds4

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

2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide (PubChem CID 127037085) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 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]acetamide.

Molecular Properties

Compound Name2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide
PubChem CID127037085
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide
SMILESCCc1cc2c(cc1-c1cnn(CC(N)=O)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H23N5O2/c1-4-15-8-19-20(9-18(15)16-11-29-31(12-16)13-22(28)32)26(2,3)25-23(24(19)33)17-6-5-14(10-27)7-21(17)30-25/h5-9,11-12,30H,4,13H2,1-3H3,(H2,28,32)
InChIKeyLQSOZSVWYPVOHQ-UHFFFAOYSA-N
XLogP3.82
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]acetamide?
The IUPAC name of 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide (CID 127037085) is 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide.
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]acetamide?
The canonical SMILES for 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide is CCc1cc2c(cc1-c1cnn(CC(N)=O)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]acetamide?
The InChIKey is LQSOZSVWYPVOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-4-15-8-19-20(9-18(15)16-11-29-31(12-16)13-22(28)32)26(2,3)25-23(24(19)33)17-6-5-14(10-27)7-21(17)30-25/h5-9,11-12,30H,4,13H2,1-3H3,(H2,28,32).
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]acetamide?
2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.82, 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]acetamide is sourced from PubChem (CID 127037085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).