3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

C18H31N5O2 — CID 110108975

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(O)(CN2CCN(C)CC2)C1
InChIInChI=1S/C18H31N5O2/c1-14-16(15(2)20-19-14)4-5-17(24)23-7-6-18(25,13-23)12-22-10-8-21(3)9-11-22/h25H,4-13H2,1-3H3,(H,19,20)
InChIKeyURDCYCBWOVJHSE-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.17
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110108975) 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-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID110108975
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(O)(CN2CCN(C)CC2)C1
InChIInChI=1S/C18H31N5O2/c1-14-16(15(2)20-19-14)4-5-17(24)23-7-6-18(25,13-23)12-22-10-8-21(3)9-11-22/h25H,4-13H2,1-3H3,(H,19,20)
InChIKeyURDCYCBWOVJHSE-UHFFFAOYSA-N
XLogP0.17
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.17
H-Bond Donors ≤ 52
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-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 110108975) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC(O)(CN2CCN(C)CC2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is URDCYCBWOVJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14-16(15(2)20-19-14)4-5-17(24)23-7-6-18(25,13-23)12-22-10-8-21(3)9-11-22/h25H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 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-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110108975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).