(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C15H27ClN4O3 — CID 120935148

IUPAC(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOCCOCC(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C15H26N4O3.ClH/c1-11(10-22-5-4-21-3)18-15(20)14-8-16-7-13(14)12-6-17-19(2)9-12;/h6,9,11,13-14,16H,4-5,7-8,10H2,1-3H3,(H,18,20);1H/t11?,13-,14+;/m1./s1
InChIKeyXVAPZIGBLNRJLB-FKZJAIKDSA-N
MW346.86 g/mol
LogP0.31
Rot. Bonds8

About (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120935148) has the molecular formula C15H27ClN4O3 and a molecular weight of 346.86 g/mol. Its IUPAC name is (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120935148
Molecular FormulaC15H27ClN4O3
Molecular Weight346.86 g/mol
Exact Mass346.18
IUPAC Name(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOCCOCC(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C15H26N4O3.ClH/c1-11(10-22-5-4-21-3)18-15(20)14-8-16-7-13(14)12-6-17-19(2)9-12;/h6,9,11,13-14,16H,4-5,7-8,10H2,1-3H3,(H,18,20);1H/t11?,13-,14+;/m1./s1
InChIKeyXVAPZIGBLNRJLB-FKZJAIKDSA-N
XLogP0.31
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-N-(4-methoxy-4-methylpentan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935022
(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939840
(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925807
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120925636
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 120934239
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120935148) is (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is COCCOCC(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XVAPZIGBLNRJLB-FKZJAIKDSA-N. The full InChI is InChI=1S/C15H26N4O3.ClH/c1-11(10-22-5-4-21-3)18-15(20)14-8-16-7-13(14)12-6-17-19(2)9-12;/h6,9,11,13-14,16H,4-5,7-8,10H2,1-3H3,(H,18,20);1H/t11?,13-,14+;/m1./s1.
What are the key properties of (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120935148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).