N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide

C16H23N7O — CID 91910945

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CN(c3ccncn3)C[C@H]2CN(C)C)n[nH]1
InChIInChI=1S/C16H23N7O/c1-11-6-13(21-20-11)16(24)19-14-9-23(8-12(14)7-22(2)3)15-4-5-17-10-18-15/h4-6,10,12,14H,7-9H2,1-3H3,(H,19,24)(H,20,21)/t12-,14-/m1/s1
InChIKeyKWUAZJYSVXCCQO-TZMCWYRMSA-N
MW329.41 g/mol
LogP0.30
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 91910945) 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-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID91910945
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CN(c3ccncn3)C[C@H]2CN(C)C)n[nH]1
InChIInChI=1S/C16H23N7O/c1-11-6-13(21-20-11)16(24)19-14-9-23(8-12(14)7-22(2)3)15-4-5-17-10-18-15/h4-6,10,12,14H,7-9H2,1-3H3,(H,19,24)(H,20,21)/t12-,14-/m1/s1
InChIKeyKWUAZJYSVXCCQO-TZMCWYRMSA-N
XLogP0.30
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 91910945) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CN(c3ccncn3)C[C@H]2CN(C)C)n[nH]1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is KWUAZJYSVXCCQO-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H23N7O/c1-11-6-13(21-20-11)16(24)19-14-9-23(8-12(14)7-22(2)3)15-4-5-17-10-18-15/h4-6,10,12,14H,7-9H2,1-3H3,(H,19,24)(H,20,21)/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91910945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).