[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone

C19H25N3O2 — CID 173119660

IUPAC[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone
SMILESCc1c([C@H]2CCN(CCO)C[C@@H]2C(=O)c2ccccc2)cnn1C
InChIInChI=1S/C19H25N3O2/c1-14-17(12-20-21(14)2)16-8-9-22(10-11-23)13-18(16)19(24)15-6-4-3-5-7-15/h3-7,12,16,18,23H,8-11,13H2,1-2H3/t16-,18+/m1/s1
InChIKeyZAEZRVHNAWOFQO-AEFFLSMTSA-N
MW327.43 g/mol
LogP2.01
Rot. Bonds5

About [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone

[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone (PubChem CID 173119660) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone
PubChem CID173119660
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone
SMILESCc1c([C@H]2CCN(CCO)C[C@@H]2C(=O)c2ccccc2)cnn1C
InChIInChI=1S/C19H25N3O2/c1-14-17(12-20-21(14)2)16-8-9-22(10-11-23)13-18(16)19(24)15-6-4-3-5-7-15/h3-7,12,16,18,23H,8-11,13H2,1-2H3/t16-,18+/m1/s1
InChIKeyZAEZRVHNAWOFQO-AEFFLSMTSA-N
XLogP2.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone (CID 173119660) is [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone is Cc1c([C@H]2CCN(CCO)C[C@@H]2C(=O)c2ccccc2)cnn1C.
What is the InChIKey of [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone?
The InChIKey is ZAEZRVHNAWOFQO-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14-17(12-20-21(14)2)16-8-9-22(10-11-23)13-18(16)19(24)15-6-4-3-5-7-15/h3-7,12,16,18,23H,8-11,13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone?
[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone has a molecular weight of 327.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 173119660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).