ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate

C26H29N5O2 — CID 137346348

IUPACethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(N(C)C)cc1)/C2=N/C(C)(C)C
InChIInChI=1S/C26H29N5O2/c1-7-33-25(32)20-21(17-11-9-8-10-12-17)29-31-23(20)27-22(24(31)28-26(2,3)4)18-13-15-19(16-14-18)30(5)6/h8-16H,7H2,1-6H3/b28-24-
InChIKeyBPTDVDPPGHOYAM-COOPMVRXSA-N
MW443.55 g/mol
LogP4.97
Rot. Bonds5

About ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate

ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 137346348) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID137346348
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Nameethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(N(C)C)cc1)/C2=N/C(C)(C)C
InChIInChI=1S/C26H29N5O2/c1-7-33-25(32)20-21(17-11-9-8-10-12-17)29-31-23(20)27-22(24(31)28-26(2,3)4)18-13-15-19(16-14-18)30(5)6/h8-16H,7H2,1-6H3/b28-24-
InChIKeyBPTDVDPPGHOYAM-COOPMVRXSA-N
XLogP4.97
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (CID 137346348) is ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(N(C)C)cc1)/C2=N/C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is BPTDVDPPGHOYAM-COOPMVRXSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-7-33-25(32)20-21(17-11-9-8-10-12-17)29-31-23(20)27-22(24(31)28-26(2,3)4)18-13-15-19(16-14-18)30(5)6/h8-16H,7H2,1-6H3/b28-24-.
What are the key properties of ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 137346348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).