[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

C18H22ClN3O4 — CID 42196298

IUPAC[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)[nH]n2)C1
InChIInChI=1S/C18H22ClN3O4/c1-24-10-12-5-6-22(9-12)18(23)16-7-13(20-21-16)11-26-17-4-3-14(25-2)8-15(17)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyYJKAMGQPKPVGDX-LBPRGKRZSA-N
MW379.84 g/mol
LogP2.76
Rot. Bonds7

About [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 42196298) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID42196298
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)[nH]n2)C1
InChIInChI=1S/C18H22ClN3O4/c1-24-10-12-5-6-22(9-12)18(23)16-7-13(20-21-16)11-26-17-4-3-14(25-2)8-15(17)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyYJKAMGQPKPVGDX-LBPRGKRZSA-N
XLogP2.76
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[2-(methoxymethyl)piperidin-1-yl]methanone
CID 45239926
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
CID 25285402
N-[(2R)-butan-2-yl]-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 42197499
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(3R)-2-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
CID 95199427
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
CID 95394193
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
CID 56872792
[5-[(4-chloro-2-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45214951
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56879058
[5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45180798
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 26315353

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 42196298) is [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@H]1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)[nH]n2)C1.
What is the InChIKey of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YJKAMGQPKPVGDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-24-10-12-5-6-22(9-12)18(23)16-7-13(20-21-16)11-26-17-4-3-14(25-2)8-15(17)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 379.84 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42196298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).