butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H21F3IN3O2 — CID 175952907

IUPACbutyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCCOC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)cc3)c(I)c2[C@H]1C
InChIInChI=1S/C19H21F3IN3O2/c1-3-4-11-28-18(27)25-9-10-26-17(12(25)2)15(23)16(24-26)13-5-7-14(8-6-13)19(20,21)22/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1
InChIKeySDIMGYOFRWTLLD-GFCCVEGCSA-N
MW507.29 g/mol
LogP5.49
Rot. Bonds4

About butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175952907) has the molecular formula C19H21F3IN3O2 and a molecular weight of 507.29 g/mol. Its IUPAC name is butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebutyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID175952907
Molecular FormulaC19H21F3IN3O2
Molecular Weight507.29 g/mol
Exact Mass507.06
IUPAC Namebutyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCCOC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)cc3)c(I)c2[C@H]1C
InChIInChI=1S/C19H21F3IN3O2/c1-3-4-11-28-18(27)25-9-10-26-17(12(25)2)15(23)16(24-26)13-5-7-14(8-6-13)19(20,21)22/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1
InChIKeySDIMGYOFRWTLLD-GFCCVEGCSA-N
XLogP5.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.29
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate
CID 53487944
butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 152625616
butyl 4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 139827854
butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011
5-butoxy-N-(2-cyclopropyl-2-hydroxypropyl)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 91571801
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 165388590
ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 44517039
butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 70727818
butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate
CID 174633778
butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 131734891
methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
CID 70260779

Frequently Asked Questions

What is the IUPAC name of butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175952907) is butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCCCOC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)cc3)c(I)c2[C@H]1C.
What is the InChIKey of butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is SDIMGYOFRWTLLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3IN3O2/c1-3-4-11-28-18(27)25-9-10-26-17(12(25)2)15(23)16(24-26)13-5-7-14(8-6-13)19(20,21)22/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 507.29 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175952907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).