(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C14H17BrN4O — CID 56778866

IUPAC(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(Br)c[nH]1)N1CCCCC1Cn1cccn1
InChIInChI=1S/C14H17BrN4O/c15-11-8-13(16-9-11)14(20)19-7-2-1-4-12(19)10-18-6-3-5-17-18/h3,5-6,8-9,12,16H,1-2,4,7,10H2
InChIKeyJIPJJMWPMIMKJQ-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.67
Rot. Bonds3

About (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 56778866) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID56778866
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(Br)c[nH]1)N1CCCCC1Cn1cccn1
InChIInChI=1S/C14H17BrN4O/c15-11-8-13(16-9-11)14(20)19-7-2-1-4-12(19)10-18-6-3-5-17-18/h3,5-6,8-9,12,16H,1-2,4,7,10H2
InChIKeyJIPJJMWPMIMKJQ-UHFFFAOYSA-N
XLogP2.67
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602653
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344276
1H-imidazol-5-yl-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97085040
(4-bromo-1H-pyrrol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411245
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-1H-pyrrol-2-yl)methanone
CID 81483715
(5-methyl-1,2-oxazol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602579
(5-methyl-1H-indol-2-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
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1-methyl-4-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-one
CID 95602712
[4-(pyrazol-1-ylmethyl)phenyl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347004
3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95603596
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603842
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603841

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 56778866) is (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1cc(Br)c[nH]1)N1CCCCC1Cn1cccn1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is JIPJJMWPMIMKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c15-11-8-13(16-9-11)14(20)19-7-2-1-4-12(19)10-18-6-3-5-17-18/h3,5-6,8-9,12,16H,1-2,4,7,10H2.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 337.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56778866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).