1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea

C13H18F3N5O2 — CID 164633650

IUPAC1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCN1C[C@@H](CCNC(=O)Nc2cn(C)nc2C(F)(F)F)CC1=O
InChIInChI=1S/C13H18F3N5O2/c1-20-6-8(5-10(20)22)3-4-17-12(23)18-9-7-21(2)19-11(9)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,23)/t8-/m0/s1
InChIKeyPKGOACSJYWZQGN-QMMMGPOBSA-N
MW333.31 g/mol
LogP1.43
Rot. Bonds4

About 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea

1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 164633650) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID164633650
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCN1C[C@@H](CCNC(=O)Nc2cn(C)nc2C(F)(F)F)CC1=O
InChIInChI=1S/C13H18F3N5O2/c1-20-6-8(5-10(20)22)3-4-17-12(23)18-9-7-21(2)19-11(9)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,23)/t8-/m0/s1
InChIKeyPKGOACSJYWZQGN-QMMMGPOBSA-N
XLogP1.43
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97083193
1-amino-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]cyclopentane-1-carboxamide
CID 132308714
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]urea
CID 164633933
2-[4-[[3-(Trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 169691818
2-[4-[[5-(Trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 169691909
(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
CID 174094258
N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
CID 174094268
N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
CID 174094269
5-[4-[[6-(ethylamino)-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylpiperidin-2-one
CID 177763188
N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 71906686
1-[1-(1,3-Dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 72136976
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxamide
CID 75501269

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea (CID 164633650) is 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea is CN1C[C@@H](CCNC(=O)Nc2cn(C)nc2C(F)(F)F)CC1=O.
What is the InChIKey of 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is PKGOACSJYWZQGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-20-6-8(5-10(20)22)3-4-17-12(23)18-9-7-21(2)19-11(9)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,23)/t8-/m0/s1.
What are the key properties of 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 333.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 164633650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).