3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C15H18FN5O2 — CID 162381411

IUPAC3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](CF)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C15H18FN5O2/c1-4-11-13(14(17)23)15(18-3)21(19-11)10-6-9(7-16)20(8-10)12(22)5-2/h1,5,9-10,18H,2,6-8H2,3H3,(H2,17,23)/t9-,10+/m1/s1
InChIKeyVUSHUORNNSSOQM-ZJUUUORDSA-N
MW319.34 g/mol
LogP0.30
Rot. Bonds5

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

3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381411) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381411
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC Name3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](CF)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C15H18FN5O2/c1-4-11-13(14(17)23)15(18-3)21(19-11)10-6-9(7-16)20(8-10)12(22)5-2/h1,5,9-10,18H,2,6-8H2,3H3,(H2,17,23)/t9-,10+/m1/s1
InChIKeyVUSHUORNNSSOQM-ZJUUUORDSA-N
XLogP0.30
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381411) is 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](CF)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is VUSHUORNNSSOQM-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H18FN5O2/c1-4-11-13(14(17)23)15(18-3)21(19-11)10-6-9(7-16)20(8-10)12(22)5-2/h1,5,9-10,18H,2,6-8H2,3H3,(H2,17,23)/t9-,10+/m1/s1.
What are the key properties of 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 319.34 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).