4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride

C17H22ClN5O2 — CID 163325546

IUPAC4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(N(C)C)cc1)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C17H21N5O2.ClH/c1-9-13(16(23)20-18-9)15(14-10(2)19-21-17(14)24)11-5-7-12(8-6-11)22(3)4;/h5-8,15H,1-4H3,(H2,18,20,23)(H2,19,21,24);1H
InChIKeyPLSHZCDBYYUZQT-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.00
Rot. Bonds4

About 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride

4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride (PubChem CID 163325546) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
PubChem CID163325546
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(N(C)C)cc1)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C17H21N5O2.ClH/c1-9-13(16(23)20-18-9)15(14-10(2)19-21-17(14)24)11-5-7-12(8-6-11)22(3)4;/h5-8,15H,1-4H3,(H2,18,20,23)(H2,19,21,24);1H
InChIKeyPLSHZCDBYYUZQT-UHFFFAOYSA-N
XLogP2.00
TPSA100.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride (CID 163325546) is 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride is Cc1[nH][nH]c(=O)c1C(c1ccc(N(C)C)cc1)c1c(C)[nH][nH]c1=O.Cl.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
The InChIKey is PLSHZCDBYYUZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.ClH/c1-9-13(16(23)20-18-9)15(14-10(2)19-21-17(14)24)11-5-7-12(8-6-11)22(3)4;/h5-8,15H,1-4H3,(H2,18,20,23)(H2,19,21,24);1H.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride is sourced from PubChem (CID 163325546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).