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

C18H22N4O3 — CID 120917265

IUPACethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H22N4O3/c1-3-25-18(24)12-4-6-14(7-5-12)21-17(23)16-10-19-9-15(16)13-8-20-22(2)11-13/h4-8,11,15-16,19H,3,9-10H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyHYOFDMZOGSPXAH-CVEARBPZSA-N
MW342.40 g/mol
LogP1.54
Rot. Bonds5

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

ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 120917265) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
PubChem CID120917265
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H22N4O3/c1-3-25-18(24)12-4-6-14(7-5-12)21-17(23)16-10-19-9-15(16)13-8-20-22(2)11-13/h4-8,11,15-16,19H,3,9-10H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyHYOFDMZOGSPXAH-CVEARBPZSA-N
XLogP1.54
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
CID 120919798
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936405
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 120924661
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-[4-(2,2-difluoroethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935833

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate (CID 120917265) is ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is HYOFDMZOGSPXAH-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-25-18(24)12-4-6-14(7-5-12)21-17(23)16-10-19-9-15(16)13-8-20-22(2)11-13/h4-8,11,15-16,19H,3,9-10H2,1-2H3,(H,21,23)/t15-,16+/m1/s1.
What are the key properties of ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 120917265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).