(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C13H13Cl2N3OS — CID 95603586

IUPAC(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C13H13Cl2N3OS/c14-11-7-10(12(15)20-11)13(19)18-6-1-3-9(18)8-17-5-2-4-16-17/h2,4-5,7,9H,1,3,6,8H2/t9-/m1/s1
InChIKeyLIDLMJBEKYFVRB-SECBINFHSA-N
MW330.24 g/mol
LogP3.56
Rot. Bonds3

About (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 95603586) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID95603586
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC Name(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C13H13Cl2N3OS/c14-11-7-10(12(15)20-11)13(19)18-6-1-3-9(18)8-17-5-2-4-16-17/h2,4-5,7,9H,1,3,6,8H2/t9-/m1/s1
InChIKeyLIDLMJBEKYFVRB-SECBINFHSA-N
XLogP3.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
[2-(chloromethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107965848
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344276
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344675
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344674
[2-(aminomethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone;hydrochloride
CID 119467676
6-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95603581
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
(4-methylpyrimidin-5-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603803
(2-piperidin-1-yl-3-pyridinyl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603771
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602653
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 95603586) is (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)sc1Cl)N1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LIDLMJBEKYFVRB-SECBINFHSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c14-11-7-10(12(15)20-11)13(19)18-6-1-3-9(18)8-17-5-2-4-16-17/h2,4-5,7,9H,1,3,6,8H2/t9-/m1/s1.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 330.24 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95603586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).