[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone

C20H23N5O2 — CID 95219998

IUPAC[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)c3cc(COc4ccccc4)[nH]n3)C2)n1
InChIInChI=1S/C20H23N5O2/c1-14-10-15(2)25(23-14)17-8-9-24(12-17)20(26)19-11-16(21-22-19)13-27-18-6-4-3-5-7-18/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyKGKIINKSFPVICE-KRWDZBQOSA-N
MW365.44 g/mol
LogP2.89
Rot. Bonds5

About [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone

[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 95219998) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
PubChem CID95219998
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)c3cc(COc4ccccc4)[nH]n3)C2)n1
InChIInChI=1S/C20H23N5O2/c1-14-10-15(2)25(23-14)17-8-9-24(12-17)20(26)19-11-16(21-22-19)13-27-18-6-4-3-5-7-18/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyKGKIINKSFPVICE-KRWDZBQOSA-N
XLogP2.89
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 45174429
[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 25287398
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 56856200
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-indolizin-3-ylmethanone
CID 162628843
(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
CID 95211608
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 95346427
[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 95217455
[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 95737303
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 56749784
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95354154

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone (CID 95219998) is [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone is Cc1cc(C)n([C@H]2CCN(C(=O)c3cc(COc4ccccc4)[nH]n3)C2)n1.
What is the InChIKey of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is KGKIINKSFPVICE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-14-10-15(2)25(23-14)17-8-9-24(12-17)20(26)19-11-16(21-22-19)13-27-18-6-4-3-5-7-18/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 365.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 95219998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).