5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile

C15H19N7O — CID 167876894

IUPAC5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(C#N)n2C)C[C@@H]1n1ccnn1
InChIInChI=1S/C15H19N7O/c1-19(2)13-9-21(10-14(13)22-7-6-17-18-22)15(23)12-5-4-11(8-16)20(12)3/h4-7,13-14H,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyRRDHHJWOQGLFDV-KGLIPLIRSA-N
MW313.37 g/mol
LogP0.12
Rot. Bonds3

About 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile

5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 167876894) has the molecular formula C15H19N7O and a molecular weight of 313.37 g/mol. Its IUPAC name is 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile
PubChem CID167876894
Molecular FormulaC15H19N7O
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Name5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(C#N)n2C)C[C@@H]1n1ccnn1
InChIInChI=1S/C15H19N7O/c1-19(2)13-9-21(10-14(13)22-7-6-17-18-22)15(23)12-5-4-11(8-16)20(12)3/h4-7,13-14H,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyRRDHHJWOQGLFDV-KGLIPLIRSA-N
XLogP0.12
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile (CID 167876894) is 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile is CN(C)[C@@H]1CN(C(=O)c2ccc(C#N)n2C)C[C@@H]1n1ccnn1.
What is the InChIKey of 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is RRDHHJWOQGLFDV-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19N7O/c1-19(2)13-9-21(10-14(13)22-7-6-17-18-22)15(23)12-5-4-11(8-16)20(12)3/h4-7,13-14H,9-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile?
5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 313.37 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 167876894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).