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

C29H31Cl2N5O5 — CID 118615221

About 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

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 (PubChem CID 118615221) has the molecular formula C29H31Cl2N5O5 and a molecular weight of 600.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118615221
• Molecular Formula: C29H31Cl2N5O5
• Molecular Weight: 600.50 g/mol
• Exact Mass: 599.17
• IUPAC Name: 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
• SMILES: COc1cc2c(cc1-c1cnn(C[C@H](O)CO)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C29H31Cl2N5O5/c1-29(2,3)34(4)28(39)26-23-15-41-25-10-24(40-5)21(16-11-32-35(12-16)13-20(38)14-37)9-22(25)27(23)36(33-26)19-7-17(30)6-18(31)8-19/h6-12,20,37-38H,13-15H2,1-5H3/t20-/m0/s1
• InChIKey: IVUXCXWWFCIVJL-FQEVSTJZSA-N
• XLogP: 4.83
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• 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	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc2c(cc1-c1cnn(C[C@H](O)CO)c1)-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-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?

The InChIKey is IVUXCXWWFCIVJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5/c1-29(2,3)34(4)28(39)26-23-15-41-25-10-24(40-5)21(16-11-32-35(12-16)13-20(38)14-37)9-22(25)27(23)36(33-26)19-7-17(30)6-18(31)8-19/h6-12,20,37-38H,13-15H2,1-5H3/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 600.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118615221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).