(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone

C17H25N5O2 — CID 45186032

IUPAC(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC(n3cc(CC(C)O)nn3)CC2)[nH]1
InChIInChI=1S/C17H25N5O2/c1-11-8-12(2)18-16(11)17(24)21-6-4-15(5-7-21)22-10-14(19-20-22)9-13(3)23/h8,10,13,15,18,23H,4-7,9H2,1-3H3
InChIKeyKJQKEZZTXOUYNJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.62
Rot. Bonds4

About (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone

(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 45186032) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID45186032
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC(n3cc(CC(C)O)nn3)CC2)[nH]1
InChIInChI=1S/C17H25N5O2/c1-11-8-12(2)18-16(11)17(24)21-6-4-15(5-7-21)22-10-14(19-20-22)9-13(3)23/h8,10,13,15,18,23H,4-7,9H2,1-3H3
InChIKeyKJQKEZZTXOUYNJ-UHFFFAOYSA-N
XLogP1.62
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(2R)-1-[1-[1-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 31161314
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CID 95046606
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone
CID 46992068
1-[1-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 45199817
1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 46994542
[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 46983344
2-amino-1-[4-[4-[[methyl-[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]piperidin-1-yl]ethanone
CID 31104467
[4-[4-(cyclohexylmethyl)triazol-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 30881980
3-[4-[[4-[(2S)-2-hydroxypropyl]triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 30936232
3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 45195148
2-amino-3-(1-cyclohexyltriazol-4-yl)propanoic acid
CID 116735154

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone (CID 45186032) is (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCC(n3cc(CC(C)O)nn3)CC2)[nH]1.
What is the InChIKey of (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is KJQKEZZTXOUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11-8-12(2)18-16(11)17(24)21-6-4-15(5-7-21)22-10-14(19-20-22)9-13(3)23/h8,10,13,15,18,23H,4-7,9H2,1-3H3.
What are the key properties of (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone?
(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45186032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).