N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide

C27H31N5O2 — CID 19275825

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19275825) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19275825
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(COc3ccc(C(C)C)cc3)n2)c1C
• InChI: InChI=1S/C27H31N5O2/c1-18(2)22-10-12-24(13-11-22)34-17-31-15-14-25(30-31)27(33)28-26-20(4)29-32(21(26)5)16-23-9-7-6-8-19(23)3/h6-15,18H,16-17H2,1-5H3,(H,28,33)
• InChIKey: NYBXFTVFNGUMTR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide (CID 19275825) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(COc3ccc(C(C)C)cc3)n2)c1C.

What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is NYBXFTVFNGUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18(2)22-10-12-24(13-11-22)34-17-31-15-14-25(30-31)27(33)28-26-20(4)29-32(21(26)5)16-23-9-7-6-8-19(23)3/h6-15,18H,16-17H2,1-5H3,(H,28,33).

What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide?

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).