N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane

C33H48N12O4 — CID 157400935

About N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane

N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane (PubChem CID 157400935) has the molecular formula C33H48N12O4 and a molecular weight of 676.83 g/mol. Its IUPAC name is N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane.

Molecular Properties

• Compound Name: N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane
• PubChem CID: 157400935
• Molecular Formula: C33H48N12O4
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.39
• IUPAC Name: N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane
• SMILES: C.CNc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CNc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N
• InChI: InChI=1S/2C16H22N6O2.CH4/c1-18-14-9-19-21-15(14)16(23)20-13-3-2-11(8-12(13)17)10-22-4-6-24-7-5-22;1-18-14-9-19-21-15(14)16(23)20-13-8-11(2-3-12(13)17)10-22-4-6-24-7-5-22;/h2*2-3,8-9,18H,4-7,10,17H2,1H3,(H,19,21)(H,20,23);1H4
• InChIKey: BNDOQHHUSSLPOI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane?

The IUPAC name of N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane (CID 157400935) is N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane.

What is the SMILES notation for N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane?

The canonical SMILES for N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane is C.CNc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CNc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.

What is the InChIKey of N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane?

The InChIKey is BNDOQHHUSSLPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22N6O2.CH4/c1-18-14-9-19-21-15(14)16(23)20-13-3-2-11(8-12(13)17)10-22-4-6-24-7-5-22;1-18-14-9-19-21-15(14)16(23)20-13-8-11(2-3-12(13)17)10-22-4-6-24-7-5-22;/h2*2-3,8-9,18H,4-7,10,17H2,1H3,(H,19,21)(H,20,23);1H4.

What are the key properties of N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane?

N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane has a molecular weight of 676.83 g/mol, XLogP of 2.87, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide;methane is sourced from PubChem (CID 157400935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).