1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone

C18H29N5O2 — CID 95827559

IUPAC1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C)[C@H](C(=O)N2CCC(n3nc(C)cc3C)CC2)C1
InChIInChI=1S/C18H29N5O2/c1-13-11-14(2)23(19-13)16-5-7-21(8-6-16)18(25)17-12-22(15(3)24)10-9-20(17)4/h11,16-17H,5-10,12H2,1-4H3/t17-/m0/s1
InChIKeyZGUYCPMJMYYDEE-KRWDZBQOSA-N
MW347.46 g/mol
LogP0.83
Rot. Bonds2

About 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone

1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone (PubChem CID 95827559) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone
PubChem CID95827559
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C)[C@H](C(=O)N2CCC(n3nc(C)cc3C)CC2)C1
InChIInChI=1S/C18H29N5O2/c1-13-11-14(2)23(19-13)16-5-7-21(8-6-16)18(25)17-12-22(15(3)24)10-9-20(17)4/h11,16-17H,5-10,12H2,1-4H3/t17-/m0/s1
InChIKeyZGUYCPMJMYYDEE-KRWDZBQOSA-N
XLogP0.83
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95340542
1-[(2R)-2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95340544
6-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 97284744
1-[(4S)-4-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]ethanone
CID 95290454
ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
CID 144862608
[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96576599
1-[4-(3,5-dimethylpyrazole-1-carbonyl)piperidin-1-yl]ethanone
CID 17148680
2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 97142971
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131909953
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 118783319
1-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 91771971
(3S)-N-(1,2-benzoxazol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
CID 97436775

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone (CID 95827559) is 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C)[C@H](C(=O)N2CCC(n3nc(C)cc3C)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone?
The InChIKey is ZGUYCPMJMYYDEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13-11-14(2)23(19-13)16-5-7-21(8-6-16)18(25)17-12-22(15(3)24)10-9-20(17)4/h11,16-17H,5-10,12H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone?
1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 95827559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).