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

C21H28ClN7O2 — CID 134345841

IUPACtert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
SMILESC=Cc1c(/N=C(\C)Cl)c(-c2cnc(N3CCN(C)CC3)nc2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN7O2/c1-7-16-18(25-14(2)22)17(26-29(16)20(30)31-21(3,4)5)15-12-23-19(24-13-15)28-10-8-27(6)9-11-28/h7,12-13H,1,8-11H2,2-6H3/b25-14+
InChIKeyWBHSJHOFWNOMTE-AFUMVMLFSA-N
MW445.96 g/mol
LogP3.81
Rot. Bonds4

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

tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate (PubChem CID 134345841) has the molecular formula C21H28ClN7O2 and a molecular weight of 445.96 g/mol. Its IUPAC name is tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
PubChem CID134345841
Molecular FormulaC21H28ClN7O2
Molecular Weight445.96 g/mol
Exact Mass445.20
IUPAC Nametert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
SMILESC=Cc1c(/N=C(\C)Cl)c(-c2cnc(N3CCN(C)CC3)nc2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN7O2/c1-7-16-18(25-14(2)22)17(26-29(16)20(30)31-21(3,4)5)15-12-23-19(24-13-15)28-10-8-27(6)9-11-28/h7,12-13H,1,8-11H2,2-6H3/b25-14+
InChIKeyWBHSJHOFWNOMTE-AFUMVMLFSA-N
XLogP3.81
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
CID 134345880
tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 134327843
5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
CID 134326759
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 155795215
tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate
CID 122502392
tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
CID 135263313
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate (CID 134345841) is tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate is C=Cc1c(/N=C(\C)Cl)c(-c2cnc(N3CCN(C)CC3)nc2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
The InChIKey is WBHSJHOFWNOMTE-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H28ClN7O2/c1-7-16-18(25-14(2)22)17(26-29(16)20(30)31-21(3,4)5)15-12-23-19(24-13-15)28-10-8-27(6)9-11-28/h7,12-13H,1,8-11H2,2-6H3/b25-14+.
What are the key properties of tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate?
tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate has a molecular weight of 445.96 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 134345841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).