1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole

C21H22ClN3O — CID 99947179

IUPAC1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole
SMILESCOc1ccc(-n2cccn2)c(CN2CC[C@H](c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H22ClN3O/c1-26-20-6-7-21(25-10-3-9-23-25)18(13-20)15-24-11-8-17(14-24)16-4-2-5-19(22)12-16/h2-7,9-10,12-13,17H,8,11,14-15H2,1H3/t17-/m0/s1
InChIKeyBQSUVBAZBHPBCT-KRWDZBQOSA-N
MW367.88 g/mol
LogP4.52
Rot. Bonds5

About 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole

1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole (PubChem CID 99947179) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole.

Molecular Properties

Compound Name1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole
PubChem CID99947179
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole
SMILESCOc1ccc(-n2cccn2)c(CN2CC[C@H](c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H22ClN3O/c1-26-20-6-7-21(25-10-3-9-23-25)18(13-20)15-24-11-8-17(14-24)16-4-2-5-19(22)12-16/h2-7,9-10,12-13,17H,8,11,14-15H2,1H3/t17-/m0/s1
InChIKeyBQSUVBAZBHPBCT-KRWDZBQOSA-N
XLogP4.52
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-(oxan-4-yl)piperazine
CID 74246666
3-(3-chlorophenyl)-1-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine
CID 77086698
4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-2-(2H-tetrazol-5-yl)morpholine
CID 157018475
1-(furan-2-ylmethyl)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine
CID 135096544
ethyl 4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 91767325
(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163306018
2-[1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperidin-2-yl]pyridine
CID 56914339
4-[3-(5-methoxy-2-pyrazol-1-ylphenyl)propyl]morpholine
CID 170869588
5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-1H-imidazole
CID 77080836
3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
CID 56709076
2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 77095109
5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 77080163

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole?
The IUPAC name of 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole (CID 99947179) is 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole.
What is the SMILES notation for 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole?
The canonical SMILES for 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole is COc1ccc(-n2cccn2)c(CN2CC[C@H](c3cccc(Cl)c3)C2)c1.
What is the InChIKey of 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole?
The InChIKey is BQSUVBAZBHPBCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-26-20-6-7-21(25-10-3-9-23-25)18(13-20)15-24-11-8-17(14-24)16-4-2-5-19(22)12-16/h2-7,9-10,12-13,17H,8,11,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole?
1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole has a molecular weight of 367.88 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole is sourced from PubChem (CID 99947179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).