1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

C20H28N4O — CID 119437515

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCCCC1C(C)N
InChIInChI=1S/C20H28N4O/c1-14(21)19-11-7-8-12-23(19)20(25)13-18-15(2)22-24(16(18)3)17-9-5-4-6-10-17/h4-6,9-10,14,19H,7-8,11-13,21H2,1-3H3
InChIKeyDJVDPNQYULHCEQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.76
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (PubChem CID 119437515) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
PubChem CID119437515
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCCCC1C(C)N
InChIInChI=1S/C20H28N4O/c1-14(21)19-11-7-8-12-23(19)20(25)13-18-15(2)22-24(16(18)3)17-9-5-4-6-10-17/h4-6,9-10,14,19H,7-8,11-13,21H2,1-3H3
InChIKeyDJVDPNQYULHCEQ-UHFFFAOYSA-N
XLogP2.76
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
3-amino-N-[[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579736
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 94486758
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 56818581
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]cyclohexanecarbohydrazide
CID 9327240
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
[2-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119436418
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (CID 119437515) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCCCC1C(C)N.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The InChIKey is DJVDPNQYULHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(21)19-11-7-8-12-23(19)20(25)13-18-15(2)22-24(16(18)3)17-9-5-4-6-10-17/h4-6,9-10,14,19H,7-8,11-13,21H2,1-3H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone has a molecular weight of 340.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 119437515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).