1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile

C34H31N7O4 — CID 86673705

IUPAC1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3C=O)ncc2c1
InChIInChI=1S/C34H31N7O4/c1-34(2,3)25-9-12-27-23(17-25)19-36-41(33(27)44)30-6-4-5-29(28(30)21-42)40-20-24(18-35)31(38-40)37-26-10-7-22(8-11-26)32(43)39-13-15-45-16-14-39/h4-12,17,19-21H,13-16H2,1-3H3,(H,37,38)
InChIKeySMSFAFKYHNESEV-UHFFFAOYSA-N
MW601.67 g/mol
LogP4.77
Rot. Bonds6

About 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile

1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile (PubChem CID 86673705) has the molecular formula C34H31N7O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
PubChem CID86673705
Molecular FormulaC34H31N7O4
Molecular Weight601.67 g/mol
Exact Mass601.24
IUPAC Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3C=O)ncc2c1
InChIInChI=1S/C34H31N7O4/c1-34(2,3)25-9-12-27-23(17-25)19-36-41(33(27)44)30-6-4-5-29(28(30)21-42)40-20-24(18-35)31(38-40)37-26-10-7-22(8-11-26)32(43)39-13-15-45-16-14-39/h4-12,17,19-21H,13-16H2,1-3H3,(H,37,38)
InChIKeySMSFAFKYHNESEV-UHFFFAOYSA-N
XLogP4.77
TPSA135.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
The IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile (CID 86673705) is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile is CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3C=O)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
The InChIKey is SMSFAFKYHNESEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O4/c1-34(2,3)25-9-12-27-23(17-25)19-36-41(33(27)44)30-6-4-5-29(28(30)21-42)40-20-24(18-35)31(38-40)37-26-10-7-22(8-11-26)32(43)39-13-15-45-16-14-39/h4-12,17,19-21H,13-16H2,1-3H3,(H,37,38).
What are the key properties of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile?
1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile has a molecular weight of 601.67 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile is sourced from PubChem (CID 86673705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).