(2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C27H39N5O — CID 123152602

About (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

(2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 123152602) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 123152602
• Molecular Formula: C27H39N5O
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.32
• IUPAC Name: (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CC/C(C)=c1/[nH]n2c(=O)c(CC)c(C(C)CC)nc2/c1=N\c1ccc(N(CC)CC)cc1C
• InChI: InChI=1S/C27H39N5O/c1-9-17(6)23-21(11-3)27(33)32-26(29-23)25(24(30-32)18(7)10-2)28-22-15-14-20(16-19(22)8)31(12-4)13-5/h14-17,30H,9-13H2,1-8H3/b24-18+,28-25-
• InChIKey: VLAZRGPEVXOAHH-VZGGSGFWSA-N
• XLogP: 4.79
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	4.79
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'}

Frequently Asked Questions

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

The IUPAC name of (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 123152602) is (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

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

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

The InChIKey is VLAZRGPEVXOAHH-VZGGSGFWSA-N. The full InChI is InChI=1S/C27H39N5O/c1-9-17(6)23-21(11-3)27(33)32-26(29-23)25(24(30-32)18(7)10-2)28-22-15-14-20(16-19(22)8)31(12-4)13-5/h14-17,30H,9-13H2,1-8H3/b24-18+,28-25-.

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

(2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 449.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 123152602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).