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

C15H19N5O2 — CID 162380690

IUPAC3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@@H](C)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C15H19N5O2/c1-5-11-13(14(16)22)15(17-4)20(18-11)10-7-9(3)19(8-10)12(21)6-2/h1,6,9-10,17H,2,7-8H2,3-4H3,(H2,16,22)/t9-,10+/m1/s1
InChIKeyYGLWZYPZVCEFER-ZJUUUORDSA-N
MW301.35 g/mol
LogP0.35
Rot. Bonds4

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

3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162380690) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162380690
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@@H](C)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C15H19N5O2/c1-5-11-13(14(16)22)15(17-4)20(18-11)10-7-9(3)19(8-10)12(21)6-2/h1,6,9-10,17H,2,7-8H2,3-4H3,(H2,16,22)/t9-,10+/m1/s1
InChIKeyYGLWZYPZVCEFER-ZJUUUORDSA-N
XLogP0.35
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.35
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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Related Compounds

3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
CID 162381045
CID 162381045
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
tert-butyl (2S,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381190
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
CID 162381863
CID 162381863
1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 164780170
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780207

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162380690) is 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@@H](C)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is YGLWZYPZVCEFER-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-5-11-13(14(16)22)15(17-4)20(18-11)10-7-9(3)19(8-10)12(21)6-2/h1,6,9-10,17H,2,7-8H2,3-4H3,(H2,16,22)/t9-,10+/m1/s1.
What are the key properties of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).