[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone

C18H16ClF3N5O+ — CID 9366754

IUPAC[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O/c19-13-9-11(18(20,21)22)10-23-16(13)26-5-7-27(8-6-26)17(28)15-12-3-1-2-4-14(12)24-25-15/h1-4,9-10H,5-8H2,(H,24,25)/p+1
InChIKeyGFBQNHOJPBJPNS-UHFFFAOYSA-O
MW410.81 g/mol
LogP3.01
Rot. Bonds2

About [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone

[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 9366754) has the molecular formula C18H16ClF3N5O+ and a molecular weight of 410.81 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID9366754
Molecular FormulaC18H16ClF3N5O+
Molecular Weight410.81 g/mol
Exact Mass410.10
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O/c19-13-9-11(18(20,21)22)10-23-16(13)26-5-7-27(8-6-26)17(28)15-12-3-1-2-4-14(12)24-25-15/h1-4,9-10H,5-8H2,(H,24,25)/p+1
InChIKeyGFBQNHOJPBJPNS-UHFFFAOYSA-O
XLogP3.01
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90772263
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
1H-indazol-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021232
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9090608
1H-indazol-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228509
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
CID 30450826
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone (CID 9366754) is [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is GFBQNHOJPBJPNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClF3N5O/c19-13-9-11(18(20,21)22)10-23-16(13)26-5-7-27(8-6-26)17(28)15-12-3-1-2-4-14(12)24-25-15/h1-4,9-10H,5-8H2,(H,24,25)/p+1.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 410.81 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 9366754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).