8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C27H23ClF2N6O3 — CID 118615244

About 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615244) has the molecular formula C27H23ClF2N6O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615244
• Molecular Formula: C27H23ClF2N6O3
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.15
• IUPAC Name: 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1nn(C)cc1Cl)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C27H23ClF2N6O3/c1-27(2,13-31)35(4)26(37)24-19-12-39-22-10-21(38-5)17(23-20(28)11-34(3)32-23)9-18(22)25(19)36(33-24)16-7-14(29)6-15(30)8-16/h6-11H,12H2,1-5H3
• InChIKey: NTCJTPIRJOHFPC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615244) is 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1nn(C)cc1Cl)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is NTCJTPIRJOHFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O3/c1-27(2,13-31)35(4)26(37)24-19-12-39-22-10-21(38-5)17(23-20(28)11-34(3)32-23)9-18(22)25(19)36(33-24)16-7-14(29)6-15(30)8-16/h6-11H,12H2,1-5H3.

What are the key properties of 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 552.97 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).