N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline

C22H29N5 — CID 164626956

IUPACN,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline
SMILESCN1CCN(c2ccc(C3=NNC(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C22H29N5/c1-25(2)19-8-4-17(5-9-19)21-16-22(24-23-21)18-6-10-20(11-7-18)27-14-12-26(3)13-15-27/h4-11,21,23H,12-16H2,1-3H3
InChIKeyMXJQJLFGKFDEKR-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.94
Rot. Bonds4

About N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline

N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline (PubChem CID 164626956) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline
PubChem CID164626956
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC NameN,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline
SMILESCN1CCN(c2ccc(C3=NNC(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C22H29N5/c1-25(2)19-8-4-17(5-9-19)21-16-22(24-23-21)18-6-10-20(11-7-18)27-14-12-26(3)13-15-27/h4-11,21,23H,12-16H2,1-3H3
InChIKeyMXJQJLFGKFDEKR-UHFFFAOYSA-N
XLogP2.94
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl-
CID 95937
N-(3-Methylbenzylidene)-4-phenyl-1-piperazinamine
CID 5347951
Methanone, bis(4-(dimethylamino)phenyl)-, hydrazide
CID 397978
N-benzylidene-4-phenyl-1-piperazinamine
CID 5727501
4-(4,5-Dihydro-1,3-diphenyl-1H-pyrazol-5-yl)-N,N-dimethylbenzenamine
CID 2729182
N,N-dimethyl-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]aniline
CID 5726836
N-{(1Z)-[4-(diethylamino)phenyl]methylene}-4-(4-methylbenzyl)piperazin-1-amine
CID 5509144
1-methyl-4-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]piperazine
CID 127048915
N-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-N-phenylaniline
CID 6903711
N-(2-Methyl-3-phenyl-2-propenylidene)-4-phenyl-1-piperazinamine
CID 5727480
N-benzylidene-4-(4-methylphenyl)-1-piperazinamine
CID 5727538
4-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-N,N-dimethylaniline
CID 3284345

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline (CID 164626956) is N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline is CN1CCN(c2ccc(C3=NNC(c4ccc(N(C)C)cc4)C3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline?
The InChIKey is MXJQJLFGKFDEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-25(2)19-8-4-17(5-9-19)21-16-22(24-23-21)18-6-10-20(11-7-18)27-14-12-26(3)13-15-27/h4-11,21,23H,12-16H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline?
N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline has a molecular weight of 363.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]aniline is sourced from PubChem (CID 164626956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).