(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C17H22BrClN4O — CID 120928224

IUPAC(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C17H21BrN4O.ClH/c1-11(12-3-5-14(18)6-4-12)21-17(23)16-9-19-8-15(16)13-7-20-22(2)10-13;/h3-7,10-11,15-16,19H,8-9H2,1-2H3,(H,21,23);1H/t11?,15-,16+;/m1./s1
InChIKeyLNJYLVQJDJUTNI-QDDNFNEDSA-N
MW413.75 g/mol
LogP2.78
Rot. Bonds4

About (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120928224) has the molecular formula C17H22BrClN4O and a molecular weight of 413.75 g/mol. Its IUPAC name is (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120928224
Molecular FormulaC17H22BrClN4O
Molecular Weight413.75 g/mol
Exact Mass412.07
IUPAC Name(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C17H21BrN4O.ClH/c1-11(12-3-5-14(18)6-4-12)21-17(23)16-9-19-8-15(16)13-7-20-22(2)10-13;/h3-7,10-11,15-16,19H,8-9H2,1-2H3,(H,21,23);1H/t11?,15-,16+;/m1./s1
InChIKeyLNJYLVQJDJUTNI-QDDNFNEDSA-N
XLogP2.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925807
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462
(3R,4S)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923839
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 120933170

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120928224) is (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc(Br)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is LNJYLVQJDJUTNI-QDDNFNEDSA-N. The full InChI is InChI=1S/C17H21BrN4O.ClH/c1-11(12-3-5-14(18)6-4-12)21-17(23)16-9-19-8-15(16)13-7-20-22(2)10-13;/h3-7,10-11,15-16,19H,8-9H2,1-2H3,(H,21,23);1H/t11?,15-,16+;/m1./s1.
What are the key properties of (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 413.75 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120928224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).