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

C28H31N5O2 — CID 137346383

IUPACethyl 3-cyclohexylimino-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/C1CCCCC1
InChIInChI=1S/C28H31N5O2/c1-4-35-28(34)23-24(19-11-7-5-8-12-19)31-33-26(23)30-25(20-15-17-22(18-16-20)32(2)3)27(33)29-21-13-9-6-10-14-21/h5,7-8,11-12,15-18,21H,4,6,9-10,13-14H2,1-3H3/b29-27-
InChIKeyJODKLPWHHYXURT-OHYPFYFLSA-N
MW469.59 g/mol
LogP5.51
Rot. Bonds6

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

ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 137346383) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID137346383
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Nameethyl 3-cyclohexylimino-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/C1CCCCC1
InChIInChI=1S/C28H31N5O2/c1-4-35-28(34)23-24(19-11-7-5-8-12-19)31-33-26(23)30-25(20-15-17-22(18-16-20)32(2)3)27(33)29-21-13-9-6-10-14-21/h5,7-8,11-12,15-18,21H,4,6,9-10,13-14H2,1-3H3/b29-27-
InChIKeyJODKLPWHHYXURT-OHYPFYFLSA-N
XLogP5.51
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazole-4-carboxylic acid, 1,3,5-triphenyl-, ethyl ester
CID 1719072
Ethyl 5-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-3-methylpyrazole-4-carboxylate
CID 145989093
Ethyl 5-[4-(dimethylamino)phenyl]-3-methyl-1-phenylpyrazole-4-carboxylate
CID 145990887
Ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155807397
Benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate
CID 163764070
Ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030650
Ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 137025928
Ethyl 3-amino-1,5-diphenylpyrazole-4-carboxylate
CID 13219970
methyl 5-amino-1,3-diphenyl-1 H-pyrazole-4-carboxylate
CID 101930720
Methyl 3-amino-1,5-diphenylpyrazole-4-carboxylate
CID 135066227
Ethyl 3-(cyclohexylimino)-6-phenyl-2-(thiophen-2-yl)-3h-pyrazolo[1,5-a]imidazole-7-carboxylate
CID 137346312
Ethyl 3-(t-butylimino)-6-phenyl-2-p-tolyl-3h-imidazo[1,2-b]pyrazole-7-carboxylate
CID 137346317

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (CID 137346383) is ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-cyclohexylimino-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/C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is JODKLPWHHYXURT-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-35-28(34)23-24(19-11-7-5-8-12-19)31-33-26(23)30-25(20-15-17-22(18-16-20)32(2)3)27(33)29-21-13-9-6-10-14-21/h5,7-8,11-12,15-18,21H,4,6,9-10,13-14H2,1-3H3/b29-27-.
What are the key properties of ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylimino-2-[4-(dimethylamino)phenyl]-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 137346383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).