3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one

C18H31N5O2 — CID 72883367

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C18H31N5O2/c1-15-17(16(2)20-19-15)3-4-18(24)23-9-7-21(8-10-23)5-6-22-11-13-25-14-12-22/h3-14H2,1-2H3,(H,19,20)
InChIKeyYMXALKBRSMIRHQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.44
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 72883367) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one
PubChem CID72883367
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C18H31N5O2/c1-15-17(16(2)20-19-15)3-4-18(24)23-9-7-21(8-10-23)5-6-22-11-13-25-14-12-22/h3-14H2,1-2H3,(H,19,20)
InChIKeyYMXALKBRSMIRHQ-UHFFFAOYSA-N
XLogP0.44
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one (CID 72883367) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCN(CCN2CCOCC2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is YMXALKBRSMIRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-15-17(16(2)20-19-15)3-4-18(24)23-9-7-21(8-10-23)5-6-22-11-13-25-14-12-22/h3-14H2,1-2H3,(H,19,20).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 72883367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).