[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone

C17H23N5O — CID 95722063

IUPAC[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
SMILESCN(C)[C@@H]1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1
InChIInChI=1S/C17H23N5O/c1-21(2)14-4-3-10-22(11-7-14)17(23)16-12-15(19-20-16)13-5-8-18-9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeySTGMGAULHXXZFR-CQSZACIVSA-N
MW313.40 g/mol
LogP2.03
Rot. Bonds3

About [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone

[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone (PubChem CID 95722063) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
PubChem CID95722063
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
SMILESCN(C)[C@@H]1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1
InChIInChI=1S/C17H23N5O/c1-21(2)14-4-3-10-22(11-7-14)17(23)16-12-15(19-20-16)13-5-8-18-9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeySTGMGAULHXXZFR-CQSZACIVSA-N
XLogP2.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone (CID 95722063) is [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone is CN(C)[C@@H]1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1.
What is the InChIKey of [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is STGMGAULHXXZFR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21(2)14-4-3-10-22(11-7-14)17(23)16-12-15(19-20-16)13-5-8-18-9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 95722063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).