tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide

C22H33FN4O3S — CID 142262248

IUPACtert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide
SMILESC1CC1.CNC=O.Cc1nn(CCNC(=O)OC(C)(C)C)cc1Sc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2S.C3H6.C2H5NO/c1-12-15(24-14-7-5-13(18)6-8-14)11-21(20-12)10-9-19-16(22)23-17(2,3)4;1-2-3-1;1-3-2-4/h5-8,11H,9-10H2,1-4H3,(H,19,22);1-3H2;2H,1H3,(H,3,4)
InChIKeyFSOBNXNGMFMALW-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide

tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide (PubChem CID 142262248) has the molecular formula C22H33FN4O3S and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide
PubChem CID142262248
Molecular FormulaC22H33FN4O3S
Molecular Weight452.60 g/mol
Exact Mass452.23
IUPAC Nametert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide
SMILESC1CC1.CNC=O.Cc1nn(CCNC(=O)OC(C)(C)C)cc1Sc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2S.C3H6.C2H5NO/c1-12-15(24-14-7-5-13(18)6-8-14)11-21(20-12)10-9-19-16(22)23-17(2,3)4;1-2-3-1;1-3-2-4/h5-8,11H,9-10H2,1-4H3,(H,19,22);1-3H2;2H,1H3,(H,3,4)
InChIKeyFSOBNXNGMFMALW-UHFFFAOYSA-N
XLogP4.54
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide?
The IUPAC name of tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide (CID 142262248) is tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide.
What is the SMILES notation for tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide?
The canonical SMILES for tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide is C1CC1.CNC=O.Cc1nn(CCNC(=O)OC(C)(C)C)cc1Sc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide?
The InChIKey is FSOBNXNGMFMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S.C3H6.C2H5NO/c1-12-15(24-14-7-5-13(18)6-8-14)11-21(20-12)10-9-19-16(22)23-17(2,3)4;1-2-3-1;1-3-2-4/h5-8,11H,9-10H2,1-4H3,(H,19,22);1-3H2;2H,1H3,(H,3,4).
What are the key properties of tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide?
tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide has a molecular weight of 452.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-1-yl]ethyl]carbamate;cyclopropane;N-methylformamide is sourced from PubChem (CID 142262248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).