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

C23H24ClN3O3 — CID 125007432

IUPAC[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1
InChIInChI=1S/C23H24ClN3O3/c1-29-14-16-2-4-17(5-3-16)23(28)27-11-10-18(13-27)22-12-20(25-26-22)15-30-21-8-6-19(24)7-9-21/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyUNKPWHWQYNLYCM-GOSISDBHSA-N
MW425.92 g/mol
LogP4.42
Rot. Bonds7

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

[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 125007432) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID125007432
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1
InChIInChI=1S/C23H24ClN3O3/c1-29-14-16-2-4-17(5-3-16)23(28)27-11-10-18(13-27)22-12-20(25-26-22)15-30-21-8-6-19(24)7-9-21/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyUNKPWHWQYNLYCM-GOSISDBHSA-N
XLogP4.42
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 95831718
[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127249503
1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 127249434
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831746
[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 129456327
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838076
1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110261379
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 95831825

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 125007432) is [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1.
What is the InChIKey of [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is UNKPWHWQYNLYCM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-29-14-16-2-4-17(5-3-16)23(28)27-11-10-18(13-27)22-12-20(25-26-22)15-30-21-8-6-19(24)7-9-21/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 425.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 125007432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).