(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

C14H24BrClN4O — CID 119782602

IUPAC(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(n2cc(Br)cn2)CC1.Cl
InChIInChI=1S/C14H23BrN4O.ClH/c1-14(2,3)12(16)13(20)18-6-4-11(5-7-18)19-9-10(15)8-17-19;/h8-9,11-12H,4-7,16H2,1-3H3;1H/t12-;/m1./s1
InChIKeyCSXSACTYPGTEEN-UTONKHPSSA-N
MW379.73 g/mol
LogP2.60
Rot. Bonds2

About (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119782602) has the molecular formula C14H24BrClN4O and a molecular weight of 379.73 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119782602
Molecular FormulaC14H24BrClN4O
Molecular Weight379.73 g/mol
Exact Mass378.08
IUPAC Name(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(n2cc(Br)cn2)CC1.Cl
InChIInChI=1S/C14H23BrN4O.ClH/c1-14(2,3)12(16)13(20)18-6-4-11(5-7-18)19-9-10(15)8-17-19;/h8-9,11-12H,4-7,16H2,1-3H3;1H/t12-;/m1./s1
InChIKeyCSXSACTYPGTEEN-UTONKHPSSA-N
XLogP2.60
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride with MolForge

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Related Compounds

4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal
CID 174545062
[4-(aminomethyl)oxan-4-yl]-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methanone
CID 120932337
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
4-(4-bromopyrazol-1-yl)cyclohexane-1-carbohydrazide
CID 142544413
4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid
CID 122023304
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (CID 119782602) is (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCC(n2cc(Br)cn2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is CSXSACTYPGTEEN-UTONKHPSSA-N. The full InChI is InChI=1S/C14H23BrN4O.ClH/c1-14(2,3)12(16)13(20)18-6-4-11(5-7-18)19-9-10(15)8-17-19;/h8-9,11-12H,4-7,16H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 379.73 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119782602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).