1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C14H24N4O2 — CID 56891823

IUPAC1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCN(C)CC1(O)CCN(C(=O)CCCc2cn[nH]c2)C1
InChIInChI=1S/C14H24N4O2/c1-17(2)10-14(20)6-7-18(11-14)13(19)5-3-4-12-8-15-16-9-12/h8-9,20H,3-7,10-11H2,1-2H3,(H,15,16)
InChIKeyTXIXKAOUKFXRGA-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.26
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56891823) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56891823
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCN(C)CC1(O)CCN(C(=O)CCCc2cn[nH]c2)C1
InChIInChI=1S/C14H24N4O2/c1-17(2)10-14(20)6-7-18(11-14)13(19)5-3-4-12-8-15-16-9-12/h8-9,20H,3-7,10-11H2,1-2H3,(H,15,16)
InChIKeyTXIXKAOUKFXRGA-UHFFFAOYSA-N
XLogP0.26
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72860342
{(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}methanol
CID 72868905
{(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}methanol
CID 72889310
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
[(3S*,5R*)-1-[4-(1H-pyrazol-4-yl)butanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol
CID 72927888
4-[3-(N-6-aminocaproyl)aminopropyl]-pyrazole
CID 22754935
4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-ol
CID 56746542
N,N-dimethyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-4-azepanamine
CID 56908749
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72837287
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72851912
(3S*,4R*)-4-methyl-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol
CID 72852870
N-ethyl-4-(1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 74234764

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56891823) is 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CN(C)CC1(O)CCN(C(=O)CCCc2cn[nH]c2)C1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is TXIXKAOUKFXRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-17(2)10-14(20)6-7-18(11-14)13(19)5-3-4-12-8-15-16-9-12/h8-9,20H,3-7,10-11H2,1-2H3,(H,15,16).
What are the key properties of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 280.37 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).