[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C17H25N5O — CID 97470971

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2cccn2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H25N5O/c1-19(2)14-7-9-22(17(23)15-6-5-8-20(15)3)16(14)10-13-11-18-21(4)12-13/h5-6,8,11-12,14,16H,7,9-10H2,1-4H3/t14-,16+/m1/s1
InChIKeyCPCWKLXYXNCITR-ZBFHGGJFSA-N
MW315.42 g/mol
LogP1.15
Rot. Bonds4

About [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97470971) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97470971
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2cccn2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H25N5O/c1-19(2)14-7-9-22(17(23)15-6-5-8-20(15)3)16(14)10-13-11-18-21(4)12-13/h5-6,8,11-12,14,16H,7,9-10H2,1-4H3/t14-,16+/m1/s1
InChIKeyCPCWKLXYXNCITR-ZBFHGGJFSA-N
XLogP1.15
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 97470971) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)[C@@H]1CCN(C(=O)c2cccn2C)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is CPCWKLXYXNCITR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H25N5O/c1-19(2)14-7-9-22(17(23)15-6-5-8-20(15)3)16(14)10-13-11-18-21(4)12-13/h5-6,8,11-12,14,16H,7,9-10H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97470971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).