(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C14H15ClN4O2 — CID 99877296

IUPAC(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[C@@H](n2ccnn2)C1
InChIInChI=1S/C14H15ClN4O2/c1-21-13-3-2-10(15)8-12(13)14(20)18-6-4-11(9-18)19-7-5-16-17-19/h2-3,5,7-8,11H,4,6,9H2,1H3/t11-/m1/s1
InChIKeyKOEHXJGUVFMLBN-LLVKDONJSA-N
MW306.75 g/mol
LogP2.03
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877296) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877296
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[C@@H](n2ccnn2)C1
InChIInChI=1S/C14H15ClN4O2/c1-21-13-3-2-10(15)8-12(13)14(20)18-6-4-11(9-18)19-7-5-16-17-19/h2-3,5,7-8,11H,4,6,9H2,1H3/t11-/m1/s1
InChIKeyKOEHXJGUVFMLBN-LLVKDONJSA-N
XLogP2.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 129373829
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
[4-(4-methylphenyl)phenyl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877322
(5-chloro-2-methoxyphenyl)-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]methanone
CID 136521523
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551226
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877296) is (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CC[C@@H](n2ccnn2)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KOEHXJGUVFMLBN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-21-13-3-2-10(15)8-12(13)14(20)18-6-4-11(9-18)19-7-5-16-17-19/h2-3,5,7-8,11H,4,6,9H2,1H3/t11-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 306.75 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).