N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide

C16H23N7O — CID 91923147

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1cnn(C)c1
InChIInChI=1S/C16H23N7O/c1-21(2)8-13-10-23(16-17-5-4-6-18-16)11-14(13)20-15(24)12-7-19-22(3)9-12/h4-7,9,13-14H,8,10-11H2,1-3H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyUUDKFRXCNYSQPC-ZIAGYGMSSA-N
MW329.41 g/mol
LogP0.01
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 91923147) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID91923147
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1cnn(C)c1
InChIInChI=1S/C16H23N7O/c1-21(2)8-13-10-23(16-17-5-4-6-18-16)11-14(13)20-15(24)12-7-19-22(3)9-12/h4-7,9,13-14H,8,10-11H2,1-3H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyUUDKFRXCNYSQPC-ZIAGYGMSSA-N
XLogP0.01
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide (CID 91923147) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1cnn(C)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is UUDKFRXCNYSQPC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23N7O/c1-21(2)8-13-10-23(16-17-5-4-6-18-16)11-14(13)20-15(24)12-7-19-22(3)9-12/h4-7,9,13-14H,8,10-11H2,1-3H3,(H,20,24)/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91923147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).