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

C30H31N5O2 — CID 127039304

IUPAC2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N,2-trimethylpropanamide
SMILESCCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H31N5O2/c1-8-18-12-22-23(13-21(18)19-15-32-35(16-19)30(4,5)28(37)34(6)7)29(2,3)27-25(26(22)36)20-10-9-17(14-31)11-24(20)33-27/h9-13,15-16,33H,8H2,1-7H3
InChIKeyDTPFWVRGMSGVPT-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.16
Rot. Bonds4

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

2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N,2-trimethylpropanamide (PubChem CID 127039304) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 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,N,2-trimethylpropanamide.

Molecular Properties

Compound Name2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N,2-trimethylpropanamide
PubChem CID127039304
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N,2-trimethylpropanamide
SMILESCCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H31N5O2/c1-8-18-12-22-23(13-21(18)19-15-32-35(16-19)30(4,5)28(37)34(6)7)29(2,3)27-25(26(22)36)20-10-9-17(14-31)11-24(20)33-27/h9-13,15-16,33H,8H2,1-7H3
InChIKeyDTPFWVRGMSGVPT-UHFFFAOYSA-N
XLogP5.16
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
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]-N,N,2-trimethylpropanamide?
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,N,2-trimethylpropanamide (CID 127039304) is 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N,2-trimethylpropanamide.
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,N,2-trimethylpropanamide?
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,N,2-trimethylpropanamide is CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)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,N,2-trimethylpropanamide?
The InChIKey is DTPFWVRGMSGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-8-18-12-22-23(13-21(18)19-15-32-35(16-19)30(4,5)28(37)34(6)7)29(2,3)27-25(26(22)36)20-10-9-17(14-31)11-24(20)33-27/h9-13,15-16,33H,8H2,1-7H3.
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,N,2-trimethylpropanamide?
2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N,2-trimethylpropanamide has a molecular weight of 493.61 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 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,N,2-trimethylpropanamide is sourced from PubChem (CID 127039304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).