4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane

C31H44ClN7O2 — CID 166542485

About 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane

4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane (PubChem CID 166542485) has the molecular formula C31H44ClN7O2 and a molecular weight of 582.19 g/mol. Its IUPAC name is 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane.

Molecular Properties

• Compound Name: 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane
• PubChem CID: 166542485
• Molecular Formula: C31H44ClN7O2
• Molecular Weight: 582.19 g/mol
• Exact Mass: 581.32
• IUPAC Name: 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane
• SMILES: CC.[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C=O)CC2C(C)C)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
• InChI: InChI=1S/C29H38ClN7O2.C2H6/c1-6-24(39)35-14-29(15-35)10-20(11-29)37-19(5)25(26-21(12-31)22(32)9-18(4)27(26)30)28(33-37)36-8-7-34(16-38)13-23(36)17(2)3;1-2/h6,9,12,16-17,20,23,31H,1,7-8,10-11,13-15,32H2,2-5H3;1-2H3/b31-12+
• InChIKey: GFQVRIVPLLHWBC-GIXNIBTJSA-N
• XLogP: 5.08
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.19
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane?

The IUPAC name of 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane (CID 166542485) is 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane.

What is the SMILES notation for 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane?

The canonical SMILES for 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane is CC.[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C=O)CC2C(C)C)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C.

What is the InChIKey of 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane?

The InChIKey is GFQVRIVPLLHWBC-GIXNIBTJSA-N. The full InChI is InChI=1S/C29H38ClN7O2.C2H6/c1-6-24(39)35-14-29(15-35)10-20(11-29)37-19(5)25(26-21(12-31)22(32)9-18(4)27(26)30)28(33-37)36-8-7-34(16-38)13-23(36)17(2)3;1-2/h6,9,12,16-17,20,23,31H,1,7-8,10-11,13-15,32H2,2-5H3;1-2H3/b31-12+;.

What are the key properties of 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane?

4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane has a molecular weight of 582.19 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane is sourced from PubChem (CID 166542485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).