3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

C16H18F3N5O3 — CID 162381226

IUPAC3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H18F3N5O3/c1-4-11-13(14(20)26)15(21-3)24(22-11)9-6-10(8-27-16(17,18)19)23(7-9)12(25)5-2/h1,5,9-10,21H,2,6-8H2,3H3,(H2,20,26)/t9-,10+/m0/s1
InChIKeyCGYLZLGJVHYQJK-VHSXEESVSA-N
MW385.35 g/mol
LogP0.87
Rot. Bonds6

About 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381226) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381226
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H18F3N5O3/c1-4-11-13(14(20)26)15(21-3)24(22-11)9-6-10(8-27-16(17,18)19)23(7-9)12(25)5-2/h1,5,9-10,21H,2,6-8H2,3H3,(H2,20,26)/t9-,10+/m0/s1
InChIKeyCGYLZLGJVHYQJK-VHSXEESVSA-N
XLogP0.87
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381226) is 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is CGYLZLGJVHYQJK-VHSXEESVSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-4-11-13(14(20)26)15(21-3)24(22-11)9-6-10(8-27-16(17,18)19)23(7-9)12(25)5-2/h1,5,9-10,21H,2,6-8H2,3H3,(H2,20,26)/t9-,10+/m0/s1.
What are the key properties of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 385.35 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).