N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C30H25Cl2FN4O3 — CID 118615256

IUPACN-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cccc(C#N)c1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H25Cl2FN4O3/c1-30(2,3)36(4)29(38)27-23-15-40-25-13-24(39-5)21(20-8-6-7-16(14-34)26(20)33)12-22(25)28(23)37(35-27)19-10-17(31)9-18(32)11-19/h6-13H,15H2,1-5H3
InChIKeyBIYSOHROJSXHMC-UHFFFAOYSA-N
MW579.46 g/mol
LogP7.30
Rot. Bonds4

About N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615256) has the molecular formula C30H25Cl2FN4O3 and a molecular weight of 579.46 g/mol. Its IUPAC name is N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615256
Molecular FormulaC30H25Cl2FN4O3
Molecular Weight579.46 g/mol
Exact Mass578.13
IUPAC NameN-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cccc(C#N)c1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H25Cl2FN4O3/c1-30(2,3)36(4)29(38)27-23-15-40-25-13-24(39-5)21(20-8-6-7-16(14-34)26(20)33)12-22(25)28(23)37(35-27)19-10-17(31)9-18(32)11-19/h6-13H,15H2,1-5H3
InChIKeyBIYSOHROJSXHMC-UHFFFAOYSA-N
XLogP7.30
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615256) is N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cccc(C#N)c1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is BIYSOHROJSXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN4O3/c1-30(2,3)36(4)29(38)27-23-15-40-25-13-24(39-5)21(20-8-6-7-16(14-34)26(20)33)12-22(25)28(23)37(35-27)19-10-17(31)9-18(32)11-19/h6-13H,15H2,1-5H3.
What are the key properties of N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 579.46 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).