methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate

C18H22N4O3 — CID 120920427

IUPACmethyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1c(C)cccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H22N4O3/c1-11-5-4-6-15(16(11)18(24)25-3)21-17(23)14-9-19-8-13(14)12-7-20-22(2)10-12/h4-7,10,13-14,19H,8-9H2,1-3H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyUFPCRHGTMVZWLW-KGLIPLIRSA-N
MW342.40 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate

methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 120920427) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
PubChem CID120920427
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1c(C)cccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H22N4O3/c1-11-5-4-6-15(16(11)18(24)25-3)21-17(23)14-9-19-8-13(14)12-7-20-22(2)10-12/h4-7,10,13-14,19H,8-9H2,1-3H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyUFPCRHGTMVZWLW-KGLIPLIRSA-N
XLogP1.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 120937850
(3R,4S)-N-(1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921147
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-N-[2-(difluoromethoxy)-6-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929751
(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120918150
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918149
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate (CID 120920427) is methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1c(C)cccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is UFPCRHGTMVZWLW-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-5-4-6-15(16(11)18(24)25-3)21-17(23)14-9-19-8-13(14)12-7-20-22(2)10-12/h4-7,10,13-14,19H,8-9H2,1-3H3,(H,21,23)/t13-,14+/m1/s1.
What are the key properties of methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 120920427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).