(2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid

C18H21ClF3N4O2S+ — CID 130302761

IUPAC(2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid
SMILESCC[N+]1(c2cn(-c3cccnc3)nc2Cl)CCC(SCCC(F)(F)F)[C@H]1C(=O)O
InChIInChI=1S/C18H20ClF3N4O2S/c1-2-26(13-11-25(24-16(13)19)12-4-3-7-23-10-12)8-5-14(15(26)17(27)28)29-9-6-18(20,21)22/h3-4,7,10-11,14-15H,2,5-6,8-9H2,1H3/p+1/t14?,15-,26?/m0/s1
InChIKeyCHVUYAABGAVYFE-ORPFDDFCSA-O
MW449.91 g/mol
LogP4.16
Rot. Bonds7

About (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid

(2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 130302761) has the molecular formula C18H21ClF3N4O2S+ and a molecular weight of 449.91 g/mol. Its IUPAC name is (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid
PubChem CID130302761
Molecular FormulaC18H21ClF3N4O2S+
Molecular Weight449.91 g/mol
Exact Mass449.10
IUPAC Name(2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid
SMILESCC[N+]1(c2cn(-c3cccnc3)nc2Cl)CCC(SCCC(F)(F)F)[C@H]1C(=O)O
InChIInChI=1S/C18H20ClF3N4O2S/c1-2-26(13-11-25(24-16(13)19)12-4-3-7-23-10-12)8-5-14(15(26)17(27)28)29-9-6-18(20,21)22/h3-4,7,10-11,14-15H,2,5-6,8-9H2,1H3/p+1/t14?,15-,26?/m0/s1
InChIKeyCHVUYAABGAVYFE-ORPFDDFCSA-O
XLogP4.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
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N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027536
4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylic acid
CID 118023582
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373
2-pyridin-3-yl-5-(3,3,3-trifluoropropylsulfanylmethyl)-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
CID 118517974
cis-(1S,3R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropanoyl)amino]cyclopentane-1-carboxamide
CID 118032719
1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol
CID 134302526
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid (CID 130302761) is (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid is CC[N+]1(c2cn(-c3cccnc3)nc2Cl)CCC(SCCC(F)(F)F)[C@H]1C(=O)O.
What is the InChIKey of (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is CHVUYAABGAVYFE-ORPFDDFCSA-O. The full InChI is InChI=1S/C18H20ClF3N4O2S/c1-2-26(13-11-25(24-16(13)19)12-4-3-7-23-10-12)8-5-14(15(26)17(27)28)29-9-6-18(20,21)22/h3-4,7,10-11,14-15H,2,5-6,8-9H2,1H3/p+1/t14?,15-,26?/m0/s1.
What are the key properties of (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid?
(2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 449.91 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropylsulfanyl)pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 130302761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).