N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C25H26ClN5O3S — CID 121364609

About N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364609) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 121364609
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCCc1ncc(Cl)s1
• InChI: InChI=1S/C25H26ClN5O3S/c1-34-17-21-20(25(33)27-11-4-5-23-28-13-22(26)35-23)16-31(29-21)15-19-9-7-18(8-10-19)14-30-12-3-2-6-24(30)32/h2-3,6-10,12-13,16H,4-5,11,14-15,17H2,1H3,(H,27,33)
• InChIKey: IEEMUSWXWUMDTH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364609) is N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCCc1ncc(Cl)s1.

What is the InChIKey of N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is IEEMUSWXWUMDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-34-17-21-20(25(33)27-11-4-5-23-28-13-22(26)35-23)16-31(29-21)15-19-9-7-18(8-10-19)14-30-12-3-2-6-24(30)32/h2-3,6-10,12-13,16H,4-5,11,14-15,17H2,1H3,(H,27,33).

What are the key properties of N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-1,3-thiazol-2-yl)propyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).