(3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C16H20BrN5O — CID 128887628

IUPAC(3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)c1
InChIInChI=1S/C16H20BrN5O/c1-10-3-4-13(17)15(5-10)20-16(23)22-8-12(14(18)9-22)11-6-19-21(2)7-11/h3-7,12,14H,8-9,18H2,1-2H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyCOXOUJWAIIOROV-GXTWGEPZSA-N
MW378.27 g/mol
LogP2.45
Rot. Bonds2

About (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 128887628) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID128887628
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name(3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)c1
InChIInChI=1S/C16H20BrN5O/c1-10-3-4-13(17)15(5-10)20-16(23)22-8-12(14(18)9-22)11-6-19-21(2)7-11/h3-7,12,14H,8-9,18H2,1-2H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyCOXOUJWAIIOROV-GXTWGEPZSA-N
XLogP2.45
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-5-methylphenyl)-1-methylpyrazole-4-carboxamide
CID 82757494
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
N-(3-bromo-4-pyridinyl)-4-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 136521848
(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 128528501
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(2-bromo-5-methylphenyl)urea
CID 82707313
N-(2-bromo-5-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 82706059
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
(2-bromo-5-methylphenyl)-(1-methylpyrazol-4-yl)methanone
CID 114963931
(3R,4S)-N-(5-methyl-2-phenoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935673

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 128887628) is (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is Cc1ccc(Br)c(NC(=O)N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)c1.
What is the InChIKey of (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is COXOUJWAIIOROV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-10-3-4-13(17)15(5-10)20-16(23)22-8-12(14(18)9-22)11-6-19-21(2)7-11/h3-7,12,14H,8-9,18H2,1-2H3,(H,20,23)/t12-,14+/m0/s1.
What are the key properties of (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 378.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-N-(2-bromo-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 128887628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).