ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate

C27H29ClN4O4 — CID 20749679

IUPACethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2c(Cl)c(C(=O)NCCCCOc3ccc(C)cc3C)[nH]n12
InChIInChI=1S/C27H29ClN4O4/c1-4-35-27(34)24-22(19-10-6-5-7-11-19)30-25-21(28)23(31-32(24)25)26(33)29-14-8-9-15-36-20-13-12-17(2)16-18(20)3/h5-7,10-13,16,31H,4,8-9,14-15H2,1-3H3,(H,29,33)
InChIKeyAAVWTOUNMRZMHP-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.37
Rot. Bonds10

About ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate

ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate (PubChem CID 20749679) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate
PubChem CID20749679
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Nameethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2c(Cl)c(C(=O)NCCCCOc3ccc(C)cc3C)[nH]n12
InChIInChI=1S/C27H29ClN4O4/c1-4-35-27(34)24-22(19-10-6-5-7-11-19)30-25-21(28)23(31-32(24)25)26(33)29-14-8-9-15-36-20-13-12-17(2)16-18(20)3/h5-7,10-13,16,31H,4,8-9,14-15H2,1-3H3,(H,29,33)
InChIKeyAAVWTOUNMRZMHP-UHFFFAOYSA-N
XLogP5.37
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate with MolForge

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Related Compounds

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate
CID 20600186
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 20600187
(2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20686423
3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
CID 20749614
7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide
CID 20749657
3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
CID 20749670
N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
CID 20749688
methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
CID 20751229
(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-6-isocyano-5-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20871063
N-[3-(7-chloro-3,6-dimethyl-5H-imidazo[1,2-b]pyrazole-2-carbonyl)phenyl]-2-(2,4-dimethylphenoxy)butanamide
CID 22095779
[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 22896028
(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 23393092

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate (CID 20749679) is ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc2c(Cl)c(C(=O)NCCCCOc3ccc(C)cc3C)[nH]n12.
What is the InChIKey of ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate?
The InChIKey is AAVWTOUNMRZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-4-35-27(34)24-22(19-10-6-5-7-11-19)30-25-21(28)23(31-32(24)25)26(33)29-14-8-9-15-36-20-13-12-17(2)16-18(20)3/h5-7,10-13,16,31H,4,8-9,14-15H2,1-3H3,(H,29,33).
What are the key properties of ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate?
ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-2-phenyl-5H-imidazo[1,2-b]pyrazole-3-carboxylate is sourced from PubChem (CID 20749679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).