tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate

C23H33N7O2 — CID 134345880

IUPACtert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
SMILESC=Cc1c(/N=C(\C)CC)c(-c2cnc(N3CCN(C)CC3)nc2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N7O2/c1-8-16(3)26-20-18(9-2)30(22(31)32-23(4,5)6)27-19(20)17-14-24-21(25-15-17)29-12-10-28(7)11-13-29/h9,14-15H,2,8,10-13H2,1,3-7H3/b26-16+
InChIKeyJCNIGOQYPSDYQQ-WGOQTCKBSA-N
MW439.56 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate

tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate (PubChem CID 134345880) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
PubChem CID134345880
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Nametert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
SMILESC=Cc1c(/N=C(\C)CC)c(-c2cnc(N3CCN(C)CC3)nc2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N7O2/c1-8-16(3)26-20-18(9-2)30(22(31)32-23(4,5)6)27-19(20)17-14-24-21(25-15-17)29-12-10-28(7)11-13-29/h9,14-15H,2,8,10-13H2,1,3-7H3/b26-16+
InChIKeyJCNIGOQYPSDYQQ-WGOQTCKBSA-N
XLogP4.02
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate (CID 134345880) is tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate is C=Cc1c(/N=C(\C)CC)c(-c2cnc(N3CCN(C)CC3)nc2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
The InChIKey is JCNIGOQYPSDYQQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-8-16(3)26-20-18(9-2)30(22(31)32-23(4,5)6)27-19(20)17-14-24-21(25-15-17)29-12-10-28(7)11-13-29/h9,14-15H,2,8,10-13H2,1,3-7H3/b26-16+.
What are the key properties of tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 134345880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).