(2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one

C30H45N5O — CID 123502208

About (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one

(2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 123502208) has the molecular formula C30H45N5O and a molecular weight of 491.72 g/mol. Its IUPAC name is (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 123502208
• Molecular Formula: C30H45N5O
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.36
• IUPAC Name: (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CCCC/C=c1/[nH]n2c(=O)c(CCCC)c(CCCC)nc2/c1=N\c1ccc(N(CC)CC)cc1C
• InChI: InChI=1S/C30H45N5O/c1-7-12-15-18-27-28(31-25-20-19-23(21-22(25)6)34(10-4)11-5)29-32-26(17-14-9-3)24(16-13-8-2)30(36)35(29)33-27/h18-21,33H,7-17H2,1-6H3/b27-18+,31-28-
• InChIKey: DKBGBQLOPLFRRE-CZWDYVQBSA-N
• XLogP: 5.78
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 123502208) is (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCCC/C=c1/[nH]n2c(=O)c(CCCC)c(CCCC)nc2/c1=N\c1ccc(N(CC)CC)cc1C.

What is the InChIKey of (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is DKBGBQLOPLFRRE-CZWDYVQBSA-N. The full InChI is InChI=1S/C30H45N5O/c1-7-12-15-18-27-28(31-25-20-19-23(21-22(25)6)34(10-4)11-5)29-32-26(17-14-9-3)24(16-13-8-2)30(36)35(29)33-27/h18-21,33H,7-17H2,1-6H3/b27-18+,31-28-.

What are the key properties of (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?

(2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 491.72 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 123502208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).