1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H27N5O — CID 95289375

IUPAC1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1cnn([C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C18H27N5O/c1-13-10-19-23(11-13)16-6-5-9-22(12-16)18(24)8-7-17-14(2)20-21(4)15(17)3/h10-11,16H,5-9,12H2,1-4H3/t16-/m0/s1
InChIKeyWSPCGICCAUZJFN-INIZCTEOSA-N
MW329.45 g/mol
LogP2.34
Rot. Bonds4

About 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 95289375) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID95289375
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1cnn([C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C18H27N5O/c1-13-10-19-23(11-13)16-6-5-9-22(12-16)18(24)8-7-17-14(2)20-21(4)15(17)3/h10-11,16H,5-9,12H2,1-4H3/t16-/m0/s1
InChIKeyWSPCGICCAUZJFN-INIZCTEOSA-N
XLogP2.34
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673
2,4-dimethyl-5-[3-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 136811461
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95303199
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95606548
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95282727
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95280551
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131909953
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
3-amino-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 119881484
3-(1H-indol-3-yl)-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95280536
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 95289375) is 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1cnn([C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)c1.
What is the InChIKey of 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is WSPCGICCAUZJFN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13-10-19-23(11-13)16-6-5-9-22(12-16)18(24)8-7-17-14(2)20-21(4)15(17)3/h10-11,16H,5-9,12H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 329.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95289375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).