3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C19H26N6O — CID 45251166

IUPAC3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C19H26N6O/c26-18(3-2-15-12-22-23-13-15)25-11-6-17(14-25)16-4-9-24(10-5-16)19-20-7-1-8-21-19/h1,7-8,12-13,16-17H,2-6,9-11,14H2,(H,22,23)
InChIKeyANVLGQPXIWRVEZ-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.90
Rot. Bonds5

About 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 45251166) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID45251166
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C19H26N6O/c26-18(3-2-15-12-22-23-13-15)25-11-6-17(14-25)16-4-9-24(10-5-16)19-20-7-1-8-21-19/h1,7-8,12-13,16-17H,2-6,9-11,14H2,(H,22,23)
InChIKeyANVLGQPXIWRVEZ-UHFFFAOYSA-N
XLogP1.90
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 45251166) is 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1cn[nH]c1)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ANVLGQPXIWRVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c26-18(3-2-15-12-22-23-13-15)25-11-6-17(14-25)16-4-9-24(10-5-16)19-20-7-1-8-21-19/h1,7-8,12-13,16-17H,2-6,9-11,14H2,(H,22,23).
What are the key properties of 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 354.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 45251166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).