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

C29H31Cl2N5O5 — CID 175718436

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

4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 175718436) has the molecular formula C29H31Cl2N5O5 and a molecular weight of 600.50 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 175718436
• Molecular Formula: C29H31Cl2N5O5
• Molecular Weight: 600.50 g/mol
• Exact Mass: 599.17
• IUPAC Name: 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: CNC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1C(C(C)(C)C)Oc1cc(OC)c(-c3cnn(CC(O)CO)c3)cc1-2
• InChI: InChI=1S/C29H31Cl2N5O5/c1-29(2,3)27-24-25(28(39)32-4)34-36(18-7-16(30)6-17(31)8-18)26(24)21-9-20(22(40-5)10-23(21)41-27)15-11-33-35(12-15)13-19(38)14-37/h6-12,19,27,37-38H,13-14H2,1-5H3,(H,32,39)
• InChIKey: ZRLQJWDTDOJAOM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 175718436) is 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CNC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1C(C(C)(C)C)Oc1cc(OC)c(-c3cnn(CC(O)CO)c3)cc1-2.

What is the InChIKey of 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is ZRLQJWDTDOJAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5/c1-29(2,3)27-24-25(28(39)32-4)34-36(18-7-16(30)6-17(31)8-18)26(24)21-9-20(22(40-5)10-23(21)41-27)15-11-33-35(12-15)13-19(38)14-37/h6-12,19,27,37-38H,13-14H2,1-5H3,(H,32,39).

What are the key properties of 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 600.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 175718436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).