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

C18H24BrClN4O — CID 120925807

IUPAC(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(Cc1ccc(Br)cc1)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C18H23BrN4O.ClH/c1-12(7-13-3-5-15(19)6-4-13)22-18(24)17-10-20-9-16(17)14-8-21-23(2)11-14;/h3-6,8,11-12,16-17,20H,7,9-10H2,1-2H3,(H,22,24);1H/t12?,16-,17+;/m1./s1
InChIKeyZSYBXLBWOUUBMO-JSTMTBMXSA-N
MW427.77 g/mol
LogP2.65
Rot. Bonds5

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

(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120925807) has the molecular formula C18H24BrClN4O and a molecular weight of 427.77 g/mol. Its IUPAC name is (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120925807
Molecular FormulaC18H24BrClN4O
Molecular Weight427.77 g/mol
Exact Mass426.08
IUPAC Name(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(Cc1ccc(Br)cc1)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C18H23BrN4O.ClH/c1-12(7-13-3-5-15(19)6-4-13)22-18(24)17-10-20-9-16(17)14-8-21-23(2)11-14;/h3-6,8,11-12,16-17,20H,7,9-10H2,1-2H3,(H,22,24);1H/t12?,16-,17+;/m1./s1
InChIKeyZSYBXLBWOUUBMO-JSTMTBMXSA-N
XLogP2.65
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120925636
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(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-(5-methylthiophen-2-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 120934239
(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935148
(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939840
(3R,4S)-N-(4-methoxy-4-methylpentan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935022
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(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)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120925807) is (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(Cc1ccc(Br)cc1)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ZSYBXLBWOUUBMO-JSTMTBMXSA-N. The full InChI is InChI=1S/C18H23BrN4O.ClH/c1-12(7-13-3-5-15(19)6-4-13)22-18(24)17-10-20-9-16(17)14-8-21-23(2)11-14;/h3-6,8,11-12,16-17,20H,7,9-10H2,1-2H3,(H,22,24);1H/t12?,16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 427.77 g/mol, XLogP of 2.65, 5 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)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120925807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).