1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde

C26H26F2N6O — CID 147535252

About 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 147535252) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
• PubChem CID: 147535252
• Molecular Formula: C26H26F2N6O
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
• SMILES: Cc1nn(-c2cc(Cc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)c(C)c1C=O
• InChI: InChI=1S/C26H26F2N6O/c1-15-23(10-21-11-24(30-14-29-21)34-17(3)22(13-35)16(2)31-34)33(12-18-4-5-18)32-25(15)19-6-8-20(9-7-19)26(27)28/h6-9,11,13-14,18,26H,4-5,10,12H2,1-3H3
• InChIKey: FNVNBFTTZVXCOR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?

The IUPAC name of 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 147535252) is 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde.

What is the SMILES notation for 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?

The canonical SMILES for 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(-c2cc(Cc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)c(C)c1C=O.

What is the InChIKey of 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?

The InChIKey is FNVNBFTTZVXCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-15-23(10-21-11-24(30-14-29-21)34-17(3)22(13-35)16(2)31-34)33(12-18-4-5-18)32-25(15)19-6-8-20(9-7-19)26(27)28/h6-9,11,13-14,18,26H,4-5,10,12H2,1-3H3.

What are the key properties of 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?

1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 476.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 147535252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).