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

C18H23ClN4O3 — CID 120919798

IUPACethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-3-25-18(24)12-5-4-6-14(7-12)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);1H/t15-,16+;/m1./s1
InChIKeyHAXVZBNCQDPUEJ-RCPFAERMSA-N
MW378.86 g/mol
LogP1.96
Rot. Bonds5

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

ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride (PubChem CID 120919798) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
PubChem CID120919798
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nameethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-3-25-18(24)12-5-4-6-14(7-12)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);1H/t15-,16+;/m1./s1
InChIKeyHAXVZBNCQDPUEJ-RCPFAERMSA-N
XLogP1.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922668
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931269
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 120918921
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940680
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120931999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride (CID 120919798) is ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride is CCOC(=O)c1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl.
What is the InChIKey of ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is HAXVZBNCQDPUEJ-RCPFAERMSA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c1-3-25-18(24)12-5-4-6-14(7-12)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);1H/t15-,16+;/m1./s1.
What are the key properties of ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride?
ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 120919798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).