N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline

C23H31N5O2S — CID 164611636

IUPACN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN1CCN(c2ccc(C3=NN(S(C)(=O)=O)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-25(2)20-9-7-19(8-10-20)23-17-22(24-28(23)31(4,29)30)18-5-11-21(12-6-18)27-15-13-26(3)14-16-27/h5-12,23H,13-17H2,1-4H3
InChIKeyZGNDGWFVRMBYBY-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.62
Rot. Bonds5

About N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline

N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 164611636) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID164611636
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN1CCN(c2ccc(C3=NN(S(C)(=O)=O)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-25(2)20-9-7-19(8-10-20)23-17-22(24-28(23)31(4,29)30)18-5-11-21(12-6-18)27-15-13-26(3)14-16-27/h5-12,23H,13-17H2,1-4H3
InChIKeyZGNDGWFVRMBYBY-UHFFFAOYSA-N
XLogP2.62
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-3,5-diphenyl-3,4-dihydropyrazole
CID 2953116
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 7480712
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263
4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
CID 7150383
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093229
2-methoxy-5-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 86807231
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
6-[(3R)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 1417686

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline (CID 164611636) is N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline is CN1CCN(c2ccc(C3=NN(S(C)(=O)=O)C(c4ccc(N(C)C)cc4)C3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is ZGNDGWFVRMBYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-25(2)20-9-7-19(8-10-20)23-17-22(24-28(23)31(4,29)30)18-5-11-21(12-6-18)27-15-13-26(3)14-16-27/h5-12,23H,13-17H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline?
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 441.60 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 164611636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).