(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

C17H24BrClN4O — CID 119800732

IUPAC(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(CCn2cc(Br)cn2)cc1.Cl
InChIInChI=1S/C17H23BrN4O.ClH/c1-17(2,3)15(19)16(23)21-14-6-4-12(5-7-14)8-9-22-11-13(18)10-20-22;/h4-7,10-11,15H,8-9,19H2,1-3H3,(H,21,23);1H/t15-;/m1./s1
InChIKeyAUWIPWQLIGWYEB-XFULWGLBSA-N
MW415.76 g/mol
LogP3.62
Rot. Bonds5

About (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119800732) has the molecular formula C17H24BrClN4O and a molecular weight of 415.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119800732
Molecular FormulaC17H24BrClN4O
Molecular Weight415.76 g/mol
Exact Mass414.08
IUPAC Name(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(CCn2cc(Br)cn2)cc1.Cl
InChIInChI=1S/C17H23BrN4O.ClH/c1-17(2,3)15(19)16(23)21-14-6-4-12(5-7-14)8-9-22-11-13(18)10-20-22;/h4-7,10-11,15H,8-9,19H2,1-3H3,(H,21,23);1H/t15-;/m1./s1
InChIKeyAUWIPWQLIGWYEB-XFULWGLBSA-N
XLogP3.62
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride with MolForge

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Related Compounds

N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119800728
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
CID 119808845
N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]pyrrolidine-2-carboxamide
CID 119333340
2-[4-[(2-amino-3,3-dimethylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 76897580
methyl 2-amino-5-[2-(4-bromopyrazol-1-yl)ethyl]benzoate
CID 65435784
(2S)-2-amino-3,3-dimethyl-N-(1-methyl-6-oxo-3-pyridinyl)butanamide;hydrochloride
CID 119723799
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline
CID 122158676
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119800732) is (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1ccc(CCn2cc(Br)cn2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is AUWIPWQLIGWYEB-XFULWGLBSA-N. The full InChI is InChI=1S/C17H23BrN4O.ClH/c1-17(2,3)15(19)16(23)21-14-6-4-12(5-7-14)8-9-22-11-13(18)10-20-22;/h4-7,10-11,15H,8-9,19H2,1-3H3,(H,21,23);1H/t15-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 415.76 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119800732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).