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

C28H24Cl2N6O3 — CID 118615885

IUPACN-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1nccnc1C#N)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C28H24Cl2N6O3/c1-28(2,3)35(4)27(37)25-20-14-39-23-12-22(38-5)18(24-21(13-31)32-6-7-33-24)11-19(23)26(20)36(34-25)17-9-15(29)8-16(30)10-17/h6-12H,14H2,1-5H3
InChIKeyCLBBLNBHEIQMGB-UHFFFAOYSA-N
MW563.45 g/mol
LogP5.95
Rot. Bonds4

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

N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615885) has the molecular formula C28H24Cl2N6O3 and a molecular weight of 563.45 g/mol. Its IUPAC name is N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615885
Molecular FormulaC28H24Cl2N6O3
Molecular Weight563.45 g/mol
Exact Mass562.13
IUPAC NameN-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1nccnc1C#N)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C28H24Cl2N6O3/c1-28(2,3)35(4)27(37)25-20-14-39-23-12-22(38-5)18(24-21(13-31)32-6-7-33-24)11-19(23)26(20)36(34-25)17-9-15(29)8-16(30)10-17/h6-12H,14H2,1-5H3
InChIKeyCLBBLNBHEIQMGB-UHFFFAOYSA-N
XLogP5.95
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615229
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
CID 118615250
N-(2-cyanopropan-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615302
N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615871
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615273
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615221
N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615248
N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615276
N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615566
8-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;N-tert-butyl-8-(4-carbamoylpyrimidin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;N-tert-butyl-8-(4-cyanopyrimidin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;N-tert-butyl-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide;2-chloropyrimidine-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157466748
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615609

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(3-cyanopyrazin-2-yl)-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-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615885) is N-tert-butyl-8-(3-cyanopyrazin-2-yl)-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-cyanopyrazin-2-yl)-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-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1nccnc1C#N)-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-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CLBBLNBHEIQMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O3/c1-28(2,3)35(4)27(37)25-20-14-39-23-12-22(38-5)18(24-21(13-31)32-6-7-33-24)11-19(23)26(20)36(34-25)17-9-15(29)8-16(30)10-17/h6-12H,14H2,1-5H3.
What are the key properties of N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 563.45 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).