(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

C21H22F3N5O2 — CID 95831685

IUPAC(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCn1nccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1
InChIInChI=1S/C21H22F3N5O2/c1-28-19(5-8-25-28)20(30)29-9-6-14(13-29)18-12-16(26-27-18)7-10-31-17-4-2-3-15(11-17)21(22,23)24/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyBXBJAJSSYFKZLP-AWEZNQCLSA-N
MW433.43 g/mol
LogP3.41
Rot. Bonds6

About (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 95831685) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID95831685
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCn1nccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1
InChIInChI=1S/C21H22F3N5O2/c1-28-19(5-8-25-28)20(30)29-9-6-14(13-29)18-12-16(26-27-18)7-10-31-17-4-2-3-15(11-17)21(22,23)24/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyBXBJAJSSYFKZLP-AWEZNQCLSA-N
XLogP3.41
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 95831685) is (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is Cn1nccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1.
What is the InChIKey of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is BXBJAJSSYFKZLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-28-19(5-8-25-28)20(30)29-9-6-14(13-29)18-12-16(26-27-18)7-10-31-17-4-2-3-15(11-17)21(22,23)24/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).