(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone

C16H27ClN4O2 — CID 133123724

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCCO)C2)c1Cl
InChIInChI=1S/C16H27ClN4O2/c1-11-14(17)15(20(4)18-11)16(23)21-8-7-13(19(2)3)12(10-21)6-5-9-22/h12-13,22H,5-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyWWDDUISKFXHUTM-QWHCGFSZSA-N
MW342.87 g/mol
LogP1.55
Rot. Bonds5

About (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone (PubChem CID 133123724) has the molecular formula C16H27ClN4O2 and a molecular weight of 342.87 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
PubChem CID133123724
Molecular FormulaC16H27ClN4O2
Molecular Weight342.87 g/mol
Exact Mass342.18
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCCO)C2)c1Cl
InChIInChI=1S/C16H27ClN4O2/c1-11-14(17)15(20(4)18-11)16(23)21-8-7-13(19(2)3)12(10-21)6-5-9-22/h12-13,22H,5-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyWWDDUISKFXHUTM-QWHCGFSZSA-N
XLogP1.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 86284628
(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 72917623
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 72888524
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119064301
[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 133120193
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 118762675
(8aS)-7-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 125159646
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95715450
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155504830
3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
CID 72914257

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone (CID 133123724) is (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone is Cc1nn(C)c(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCCO)C2)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
The InChIKey is WWDDUISKFXHUTM-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27ClN4O2/c1-11-14(17)15(20(4)18-11)16(23)21-8-7-13(19(2)3)12(10-21)6-5-9-22/h12-13,22H,5-10H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone has a molecular weight of 342.87 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 133123724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).