1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C27H31N5O9S — CID 98444294

About 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 98444294) has the molecular formula C27H31N5O9S and a molecular weight of 601.64 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
• PubChem CID: 98444294
• Molecular Formula: C27H31N5O9S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.18
• IUPAC Name: 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C27H31N5O9S/c1-18-25(26(33)28-17-22-4-3-13-40-22)29-31(19-5-8-21(38-2)9-6-19)27(18)41-23-10-7-20(32(34)35)16-24(23)42(36,37)30-11-14-39-15-12-30/h5-10,16,22H,3-4,11-15,17H2,1-2H3,(H,28,33)/t22-/m0/s1
• InChIKey: UMQIVMAPHLLKHC-QFIPXVFZSA-N
• XLogP: 2.82
• TPSA: 164.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The IUPAC name of 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 98444294) is 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is COc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The InChIKey is UMQIVMAPHLLKHC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N5O9S/c1-18-25(26(33)28-17-22-4-3-13-40-22)29-31(19-5-8-21(38-2)9-6-19)27(18)41-23-10-7-20(32(34)35)16-24(23)42(36,37)30-11-14-39-15-12-30/h5-10,16,22H,3-4,11-15,17H2,1-2H3,(H,28,33)/t22-/m0/s1.

What are the key properties of 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 601.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 98444294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).