3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C22H32N4O — CID 124686651

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@H]1CCCN1C(=O)CCc1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C22H32N4O/c1-16-7-9-19(10-8-16)15-26-18(3)21(17(2)24-26)11-12-22(27)25-13-5-6-20(25)14-23-4/h7-10,20,23H,5-6,11-15H2,1-4H3/t20-/m1/s1
InChIKeyDLVBPQOJFXHDCQ-HXUWFJFHSA-N
MW368.53 g/mol
LogP3.00
Rot. Bonds7

About 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124686651) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID124686651
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@H]1CCCN1C(=O)CCc1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C22H32N4O/c1-16-7-9-19(10-8-16)15-26-18(3)21(17(2)24-26)11-12-22(27)25-13-5-6-20(25)14-23-4/h7-10,20,23H,5-6,11-15H2,1-4H3/t20-/m1/s1
InChIKeyDLVBPQOJFXHDCQ-HXUWFJFHSA-N
XLogP3.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971214
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 124686651) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNC[C@H]1CCCN1C(=O)CCc1c(C)nn(Cc2ccc(C)cc2)c1C.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DLVBPQOJFXHDCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O/c1-16-7-9-19(10-8-16)15-26-18(3)21(17(2)24-26)11-12-22(27)25-13-5-6-20(25)14-23-4/h7-10,20,23H,5-6,11-15H2,1-4H3/t20-/m1/s1.
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 368.53 g/mol, XLogP of 3.00, 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-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124686651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).