tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate

C18H23FN4O2 — CID 165034414

IUPACtert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(CC)c1C#N
InChIInChI=1S/C18H23FN4O2/c1-6-15-14(10-20)16(7-2)23(21-15)13-8-12(9-19)22(11-13)17(24)25-18(3,4)5/h1,12-13H,7-9,11H2,2-5H3/t12-,13-/m0/s1
InChIKeyOXZXWQWDTSKXDM-STQMWFEESA-N
MW346.41 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 165034414) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID165034414
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Nametert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(CC)c1C#N
InChIInChI=1S/C18H23FN4O2/c1-6-15-14(10-20)16(7-2)23(21-15)13-8-12(9-19)22(11-13)17(24)25-18(3,4)5/h1,12-13H,7-9,11H2,2-5H3/t12-,13-/m0/s1
InChIKeyOXZXWQWDTSKXDM-STQMWFEESA-N
XLogP2.82
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90162108
tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
CID 156705849
tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
CID 156705862
tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 165034415
tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 165034416
tert-butyl (2R)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 58183026
Tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 76717788
tert-butyl 3-cyano-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 168934786
Tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate
CID 75442711
Tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate
CID 75471873
tert-butyl (3R)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate
CID 97256928
tert-butyl (3S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate
CID 97256929

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 165034414) is tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate is C#Cc1nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c(CC)c1C#N.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is OXZXWQWDTSKXDM-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-6-15-14(10-20)16(7-2)23(21-15)13-8-12(9-19)22(11-13)17(24)25-18(3,4)5/h1,12-13H,7-9,11H2,2-5H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165034414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).