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

C17H21BrN4O — CID 120923232

IUPAC(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O/c1-11(12-4-3-5-14(18)6-12)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)/t11?,15-,16+/m1/s1
InChIKeyROPQULNAAPCJRG-ZNQYIGRYSA-N
MW377.29 g/mol
LogP2.36
Rot. Bonds4

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

(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120923232) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120923232
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O/c1-11(12-4-3-5-14(18)6-12)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)/t11?,15-,16+/m1/s1
InChIKeyROPQULNAAPCJRG-ZNQYIGRYSA-N
XLogP2.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 120933170
(3R,4S)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923839
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(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-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide
CID 120925043

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120923232) is (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cccc(Br)c1.
What is the InChIKey of (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is ROPQULNAAPCJRG-ZNQYIGRYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-11(12-4-3-5-14(18)6-12)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)/t11?,15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 2.36, 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-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120923232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).