1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea

C21H28N6O — CID 97443871

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea (PubChem CID 97443871) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea
• PubChem CID: 97443871
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea
• SMILES: Cc1cc(C)n(Cc2ccc(NC(=O)N[C@H](C)Cn3nc(C)cc3C)cc2)n1
• InChI: InChI=1S/C21H28N6O/c1-14-10-17(4)26(24-14)12-16(3)22-21(28)23-20-8-6-19(7-9-20)13-27-18(5)11-15(2)25-27/h6-11,16H,12-13H2,1-5H3,(H2,22,23,28)/t16-/m1/s1
• InChIKey: QPAZVTMKPMYKAQ-MRXNPFEDSA-N
• XLogP: 3.57
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea?

The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea (CID 97443871) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea?

The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea is Cc1cc(C)n(Cc2ccc(NC(=O)N[C@H](C)Cn3nc(C)cc3C)cc2)n1.

What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea?

The InChIKey is QPAZVTMKPMYKAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14-10-17(4)26(24-14)12-16(3)22-21(28)23-20-8-6-19(7-9-20)13-27-18(5)11-15(2)25-27/h6-11,16H,12-13H2,1-5H3,(H2,22,23,28)/t16-/m1/s1.

What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea?

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea has a molecular weight of 380.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 97443871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).