3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C19H32N4O2 — CID 72851379

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H](CN2CCCC2)C[C@H](CO)C1
InChIInChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)5-6-19(25)23-11-16(9-17(12-23)13-24)10-22-7-3-4-8-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyLIKXWZQHPSVOIY-SJORKVTESA-N
MW348.49 g/mol
LogP1.51
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 72851379) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID72851379
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H](CN2CCCC2)C[C@H](CO)C1
InChIInChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)5-6-19(25)23-11-16(9-17(12-23)13-24)10-22-7-3-4-8-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyLIKXWZQHPSVOIY-SJORKVTESA-N
XLogP1.51
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 156603708
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 128989723
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 133136030
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 156603230
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 84613412
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 133128111
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide
CID 97435127
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-methoxy-4-methylpiperidin-1-yl]propan-1-one
CID 146103818
4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane
CID 162272307
ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 110685572
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 133127611

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 72851379) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](CN2CCCC2)C[C@H](CO)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is LIKXWZQHPSVOIY-SJORKVTESA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)5-6-19(25)23-11-16(9-17(12-23)13-24)10-22-7-3-4-8-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72851379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).