3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one

C19H34N4O — CID 124687726

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNC[C@H]1CCCN(C(=O)CCc2c(C)nn(CC(C)C)c2C)C1
InChIInChI=1S/C19H34N4O/c1-14(2)12-23-16(4)18(15(3)21-23)8-9-19(24)22-10-6-7-17(13-22)11-20-5/h14,17,20H,6-13H2,1-5H3/t17-/m1/s1
InChIKeyBQSDKIOXYDJNOS-QGZVFWFLSA-N
MW334.51 g/mol
LogP2.55
Rot. Bonds7

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 124687726) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID124687726
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNC[C@H]1CCCN(C(=O)CCc2c(C)nn(CC(C)C)c2C)C1
InChIInChI=1S/C19H34N4O/c1-14(2)12-23-16(4)18(15(3)21-23)8-9-19(24)22-10-6-7-17(13-22)11-20-5/h14,17,20H,6-13H2,1-5H3/t17-/m1/s1
InChIKeyBQSDKIOXYDJNOS-QGZVFWFLSA-N
XLogP2.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 119624181
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395228
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
N-(5-chloro-2-pyridinyl)-1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 55815661
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 126804105
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134010213
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 124687726) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNC[C@H]1CCCN(C(=O)CCc2c(C)nn(CC(C)C)c2C)C1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is BQSDKIOXYDJNOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H34N4O/c1-14(2)12-23-16(4)18(15(3)21-23)8-9-19(24)22-10-6-7-17(13-22)11-20-5/h14,17,20H,6-13H2,1-5H3/t17-/m1/s1.
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 334.51 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124687726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).