3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide

C12H17N5O — CID 162381510

IUPAC3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@@H](C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C12H17N5O/c1-4-9-10(11(13)18)12(14-3)17(16-9)8-5-7(2)15-6-8/h1,7-8,14-15H,5-6H2,2-3H3,(H2,13,18)/t7-,8-/m0/s1
InChIKeyRUQUAOQKRJKSND-YUMQZZPRSA-N
MW247.30 g/mol
LogP-0.07
Rot. Bonds3

About 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381510) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381510
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@@H](C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C12H17N5O/c1-4-9-10(11(13)18)12(14-3)17(16-9)8-5-7(2)15-6-8/h1,7-8,14-15H,5-6H2,2-3H3,(H2,13,18)/t7-,8-/m0/s1
InChIKeyRUQUAOQKRJKSND-YUMQZZPRSA-N
XLogP-0.07
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 138705362
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
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-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
CID 162381863
CID 162381863
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
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
Tert-butyl 4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411056
tert-butyl (2S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411058

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381510) is 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide is C#Cc1nn([C@@H]2CN[C@@H](C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is RUQUAOQKRJKSND-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17N5O/c1-4-9-10(11(13)18)12(14-3)17(16-9)8-5-7(2)15-6-8/h1,7-8,14-15H,5-6H2,2-3H3,(H2,13,18)/t7-,8-/m0/s1.
What are the key properties of 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-(methylamino)-1-[(3S,5S)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).