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

C18H25FN4O3 — CID 165034415

IUPACtert-butyl (2S,4S)-4-(4-carbamoyl-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)=O
InChIInChI=1S/C18H25FN4O3/c1-6-13-15(16(20)24)14(7-2)23(21-13)12-8-11(9-19)22(10-12)17(25)26-18(3,4)5/h1,11-12H,7-10H2,2-5H3,(H2,20,24)/t11-,12-/m0/s1
InChIKeyYABXDRLFHRZJPU-RYUDHWBXSA-N
MW364.42 g/mol
LogP2.05
Rot. Bonds4

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

tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 165034415) has the molecular formula C18H25FN4O3 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID165034415
Molecular FormulaC18H25FN4O3
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Nametert-butyl (2S,4S)-4-(4-carbamoyl-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)=O
InChIInChI=1S/C18H25FN4O3/c1-6-13-15(16(20)24)14(7-2)23(21-13)12-8-11(9-19)22(10-12)17(25)26-18(3,4)5/h1,11-12H,7-10H2,2-5H3,(H2,20,24)/t11-,12-/m0/s1
InChIKeyYABXDRLFHRZJPU-RYUDHWBXSA-N
XLogP2.05
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 165034415) is tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-carbamoyl-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)=O.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is YABXDRLFHRZJPU-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H25FN4O3/c1-6-13-15(16(20)24)14(7-2)23(21-13)12-8-11(9-19)22(10-12)17(25)26-18(3,4)5/h1,11-12H,7-10H2,2-5H3,(H2,20,24)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-carbamoyl-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).