10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde

C21H19ClF2N8O — CID 146440056

About 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde

10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde (PubChem CID 146440056) has the molecular formula C21H19ClF2N8O and a molecular weight of 472.89 g/mol. Its IUPAC name is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde
• PubChem CID: 146440056
• Molecular Formula: C21H19ClF2N8O
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.13
• IUPAC Name: 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde
• SMILES: CC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2C2=C(C=O)CC(c3nn[nH]n3)=CN21
• InChI: InChI=1S/C21H19ClF2N8O/c1-11(2)31-8-12-4-16(15-6-25-30(7-15)21(23)24)18(22)5-17(12)19-14(10-33)3-13(9-32(19)31)20-26-28-29-27-20/h4-7,9-11,21H,3,8H2,1-2H3,(H,26,27,28,29)
• InChIKey: VDWRPNARBWXMKM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde?

The IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde (CID 146440056) is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde.

What is the SMILES notation for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde?

The canonical SMILES for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde is CC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2C2=C(C=O)CC(c3nn[nH]n3)=CN21.

What is the InChIKey of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde?

The InChIKey is VDWRPNARBWXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N8O/c1-11(2)31-8-12-4-16(15-6-25-30(7-15)21(23)24)18(22)5-17(12)19-14(10-33)3-13(9-32(19)31)20-26-28-29-27-20/h4-7,9-11,21H,3,8H2,1-2H3,(H,26,27,28,29).

What are the key properties of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde?

10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde has a molecular weight of 472.89 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-2,7-dihydropyrido[2,1-a]phthalazine-1-carbaldehyde is sourced from PubChem (CID 146440056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).