tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate

C22H26FN5O2 — CID 168964989

IUPACtert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)nn2C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H26FN5O2/c1-22(2,3)30-21(29)27-12-9-17(14-27)28-20(18-10-11-26(4)24-18)13-19(25-28)15-5-7-16(23)8-6-15/h5-8,10-11,13,17H,9,12,14H2,1-4H3
InChIKeySPMANRAWWQHPEJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 168964989) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID168964989
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Nametert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)nn2C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H26FN5O2/c1-22(2,3)30-21(29)27-12-9-17(14-27)28-20(18-10-11-26(4)24-18)13-19(25-28)15-5-7-16(23)8-6-15/h5-8,10-11,13,17H,9,12,14H2,1-4H3
InChIKeySPMANRAWWQHPEJ-UHFFFAOYSA-N
XLogP4.27
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
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tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopentyl)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 168964925
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 168965396
tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 168964989) is tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate is Cn1ccc(-c2cc(-c3ccc(F)cc3)nn2C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is SPMANRAWWQHPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-22(2,3)30-21(29)27-12-9-17(14-27)28-20(18-10-11-26(4)24-18)13-19(25-28)15-5-7-16(23)8-6-15/h5-8,10-11,13,17H,9,12,14H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168964989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).