[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C24H26ClN3O3 — CID 95831718

IUPAC[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1
InChIInChI=1S/C24H26ClN3O3/c1-30-16-17-6-8-18(9-7-17)24(29)28-12-10-19(15-28)22-14-20(26-27-22)11-13-31-23-5-3-2-4-21(23)25/h2-9,14,19H,10-13,15-16H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyNOIHEHQITQHSGV-LJQANCHMSA-N
MW439.94 g/mol
LogP4.46
Rot. Bonds8

About [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 95831718) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID95831718
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1
InChIInChI=1S/C24H26ClN3O3/c1-30-16-17-6-8-18(9-7-17)24(29)28-12-10-19(15-28)22-14-20(26-27-22)11-13-31-23-5-3-2-4-21(23)25/h2-9,14,19H,10-13,15-16H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyNOIHEHQITQHSGV-LJQANCHMSA-N
XLogP4.46
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838076
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831744
[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 125007432
1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110261548
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831637
1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 95831644
5-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-carbonyl]-1-methylpyridin-2-one
CID 124999007
[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 127249514
(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95831432
[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831633
1-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110261325
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831746

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 95831718) is [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CC[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1.
What is the InChIKey of [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is NOIHEHQITQHSGV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-30-16-17-6-8-18(9-7-17)24(29)28-12-10-19(15-28)22-14-20(26-27-22)11-13-31-23-5-3-2-4-21(23)25/h2-9,14,19H,10-13,15-16H2,1H3,(H,26,27)/t19-/m1/s1.
What are the key properties of [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 439.94 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 95831718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).