3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide

C26H27N5O3 — CID 135875296

About 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide

3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 135875296) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 135875296
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1
• InChI: InChI=1S/C26H27N5O3/c1-17-24(18(2)31(29-17)19-9-4-3-5-10-19)26(33)30(15-20-11-8-14-34-20)16-23-27-22-13-7-6-12-21(22)25(32)28-23/h3-7,9-10,12-13,20H,8,11,14-16H2,1-2H3,(H,27,28,32)
• InChIKey: IPVARPZLBAXSSX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide (CID 135875296) is 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1.

What is the InChIKey of 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is IPVARPZLBAXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-24(18(2)31(29-17)19-9-4-3-5-10-19)26(33)30(15-20-11-8-14-34-20)16-23-27-22-13-7-6-12-21(22)25(32)28-23/h3-7,9-10,12-13,20H,8,11,14-16H2,1-2H3,(H,27,28,32).

What are the key properties of 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?

3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 135875296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).