3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine

C24H31N5O2 — CID 95831851

IUPAC3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
SMILESCOc1cccc(OCCc2cc([C@H]3CCN(Cc4cccnc4N(C)C)C3)n[nH]2)c1
InChIInChI=1S/C24H31N5O2/c1-28(2)24-19(6-5-11-25-24)17-29-12-9-18(16-29)23-14-20(26-27-23)10-13-31-22-8-4-7-21(15-22)30-3/h4-8,11,14-15,18H,9-10,12-13,16-17H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyDXGRGVIJGGCCDJ-SFHVURJKSA-N
MW421.55 g/mol
LogP3.49
Rot. Bonds9

About 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine

3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine (PubChem CID 95831851) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
PubChem CID95831851
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
SMILESCOc1cccc(OCCc2cc([C@H]3CCN(Cc4cccnc4N(C)C)C3)n[nH]2)c1
InChIInChI=1S/C24H31N5O2/c1-28(2)24-19(6-5-11-25-24)17-29-12-9-18(16-29)23-14-20(26-27-23)10-13-31-22-8-4-7-21(15-22)30-3/h4-8,11,14-15,18H,9-10,12-13,16-17H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyDXGRGVIJGGCCDJ-SFHVURJKSA-N
XLogP3.49
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]pyrimidine
CID 95831495
5-[2-(4-methoxyphenoxy)ethyl]-3-[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831365
2-[(3S)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-6-methylpyridin-4-amine
CID 125011716
5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831669
4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 110268467
3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole
CID 110261534
1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
CID 95831704
4-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole
CID 95831848
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
5-[2-(3-fluorophenoxy)ethyl]-3-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261272
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
5-[2-(4-chlorophenoxy)ethyl]-3-[1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 110261448

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine (CID 95831851) is 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine is COc1cccc(OCCc2cc([C@H]3CCN(Cc4cccnc4N(C)C)C3)n[nH]2)c1.
What is the InChIKey of 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is DXGRGVIJGGCCDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-28(2)24-19(6-5-11-25-24)17-29-12-9-18(16-29)23-14-20(26-27-23)10-13-31-22-8-4-7-21(15-22)30-3/h4-8,11,14-15,18H,9-10,12-13,16-17H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine?
3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 421.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 95831851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).