(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide

C13H19F3N4O2 — CID 120921435

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCOCC(F)(F)F)cn1
InChIInChI=1S/C13H19F3N4O2/c1-20-7-9(4-19-20)10-5-17-6-11(10)12(21)18-2-3-22-8-13(14,15)16/h4,7,10-11,17H,2-3,5-6,8H2,1H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyJAWJMFUNTPYVNB-MNOVXSKESA-N
MW320.32 g/mol
LogP0.42
Rot. Bonds6

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide (PubChem CID 120921435) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
PubChem CID120921435
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCOCC(F)(F)F)cn1
InChIInChI=1S/C13H19F3N4O2/c1-20-7-9(4-19-20)10-5-17-6-11(10)12(21)18-2-3-22-8-13(14,15)16/h4,7,10-11,17H,2-3,5-6,8H2,1H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyJAWJMFUNTPYVNB-MNOVXSKESA-N
XLogP0.42
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

rac-(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 122164147
4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 66107601
rac-(3R,4S)-N-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 119031227
rac-(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]pyrrolidin-2-one
CID 137951659
(3R*,5S*)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide
CID 72849017
1-ethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide
CID 72916628
(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyrrolidin-2-one
CID 91662775
N-methyl-2-[(3R)-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]acetamide
CID 129624573
(3S,4S)-3-acetyl-4-(5-fluoro-1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 157357927
4-[1-(Difluoromethyl)pyrazol-4-yl]pyrrolidin-2-one
CID 177763358
ethyl 3-[[(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate;hydrochloride
CID 178265501
ethyl 3-[[(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoyl]amino]-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 178265502

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide (CID 120921435) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCOCC(F)(F)F)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is JAWJMFUNTPYVNB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-20-7-9(4-19-20)10-5-17-6-11(10)12(21)18-2-3-22-8-13(14,15)16/h4,7,10-11,17H,2-3,5-6,8H2,1H3,(H,18,21)/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 320.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120921435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).