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

C12H19Cl2N5O — CID 162381556

IUPAC3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
SMILESC#Cc1nn([C@@H]2CN[C@H](C)C2)c(NC)c1C(N)=O.Cl.Cl
InChIInChI=1S/C12H17N5O.2ClH/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);2*1H/t7-,8+;;/m1../s1
InChIKeyAHQQBDXDSKITKD-YUZCMTBUSA-N
MW320.22 g/mol
LogP0.77
Rot. Bonds3

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

3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride (PubChem CID 162381556) has the molecular formula C12H19Cl2N5O and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
PubChem CID162381556
Molecular FormulaC12H19Cl2N5O
Molecular Weight320.22 g/mol
Exact Mass319.10
IUPAC Name3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
SMILESC#Cc1nn([C@@H]2CN[C@H](C)C2)c(NC)c1C(N)=O.Cl.Cl
InChIInChI=1S/C12H17N5O.2ClH/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);2*1H/t7-,8+;;/m1../s1
InChIKeyAHQQBDXDSKITKD-YUZCMTBUSA-N
XLogP0.77
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 50.77
H-Bond Donors ≤ 53
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 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride (CID 162381556) is 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride is C#Cc1nn([C@@H]2CN[C@H](C)C2)c(NC)c1C(N)=O.Cl.Cl.
What is the InChIKey of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is AHQQBDXDSKITKD-YUZCMTBUSA-N. The full InChI is InChI=1S/C12H17N5O.2ClH/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);2*1H/t7-,8+;;/m1../s1.
What are the key properties of 3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 320.22 g/mol, XLogP of 0.77, 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,5R)-5-methylpyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 162381556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).