1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one

C13H17N3O — CID 103005392

IUPAC1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CCc2ccnn2C)c1
InChIInChI=1S/C13H17N3O/c1-3-13(17)11-5-8-16(10-11)9-6-12-4-7-14-15(12)2/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyKBMWLYBWUPKTGK-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.06
Rot. Bonds5

About 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one

1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one (PubChem CID 103005392) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one
PubChem CID103005392
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CCc2ccnn2C)c1
InChIInChI=1S/C13H17N3O/c1-3-13(17)11-5-8-16(10-11)9-6-12-4-7-14-15(12)2/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyKBMWLYBWUPKTGK-UHFFFAOYSA-N
XLogP2.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]propan-1-one
CID 103014899
1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one
CID 79098182
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098304
2,2,2-trifluoro-1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]ethanol
CID 103005446
4-(3-propanoylpyrrol-1-yl)butanenitrile
CID 79098627
N-methyl-4-(3-propanoylpyrrol-1-yl)butanamide
CID 79098745
1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098419
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79099398
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-propylimidazol-2-one
CID 103015554
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one (CID 103005392) is 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(CCc2ccnn2C)c1.
What is the InChIKey of 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one?
The InChIKey is KBMWLYBWUPKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-13(17)11-5-8-16(10-11)9-6-12-4-7-14-15(12)2/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one?
1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 103005392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).