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

C16H20BrClN4O — CID 120921136

IUPAC(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(Br)cc2)cn1
InChIInChI=1S/C16H19BrN4O.ClH/c1-21-10-12(7-20-21)14-8-18-9-15(14)16(22)19-6-11-2-4-13(17)5-3-11;/h2-5,7,10,14-15,18H,6,8-9H2,1H3,(H,19,22);1H/t14-,15+;/m1./s1
InChIKeyWLSVVJNGDAFJGT-LIOBNPLQSA-N
MW399.72 g/mol
LogP2.22
Rot. Bonds4

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

(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120921136) has the molecular formula C16H20BrClN4O and a molecular weight of 399.72 g/mol. Its IUPAC name is (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120921136
Molecular FormulaC16H20BrClN4O
Molecular Weight399.72 g/mol
Exact Mass398.05
IUPAC Name(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(Br)cc2)cn1
InChIInChI=1S/C16H19BrN4O.ClH/c1-21-10-12(7-20-21)14-8-18-9-15(14)16(22)19-6-11-2-4-13(17)5-3-11;/h2-5,7,10,14-15,18H,6,8-9H2,1H3,(H,19,22);1H/t14-,15+;/m1./s1
InChIKeyWLSVVJNGDAFJGT-LIOBNPLQSA-N
XLogP2.22
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922738
(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925807
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928577
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924767
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 120922967
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937469
methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride
CID 120932871

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120921136) is (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(Br)cc2)cn1.
What is the InChIKey of (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is WLSVVJNGDAFJGT-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H19BrN4O.ClH/c1-21-10-12(7-20-21)14-8-18-9-15(14)16(22)19-6-11-2-4-13(17)5-3-11;/h2-5,7,10,14-15,18H,6,8-9H2,1H3,(H,19,22);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 399.72 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120921136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).