4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

C18H30N4O2 — CID 124995877

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CC[C@](O)(CN3CCCC3)C2)n1
InChIInChI=1S/C18H30N4O2/c1-15-12-16(2)22(19-15)10-5-6-17(23)21-11-7-18(24,14-21)13-20-8-3-4-9-20/h12,24H,3-11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyQPCIFVGFXINNPY-SFHVURJKSA-N
MW334.46 g/mol
LogP1.34
Rot. Bonds6

About 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 124995877) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID124995877
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CC[C@](O)(CN3CCCC3)C2)n1
InChIInChI=1S/C18H30N4O2/c1-15-12-16(2)22(19-15)10-5-6-17(23)21-11-7-18(24,14-21)13-20-8-3-4-9-20/h12,24H,3-11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyQPCIFVGFXINNPY-SFHVURJKSA-N
XLogP1.34
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 124995877) is 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is Cc1cc(C)n(CCCC(=O)N2CC[C@](O)(CN3CCCC3)C2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is QPCIFVGFXINNPY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-15-12-16(2)22(19-15)10-5-6-17(23)21-11-7-18(24,14-21)13-20-8-3-4-9-20/h12,24H,3-11,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 124995877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).