N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride

C22H27ClN4O — CID 119422553

IUPACN-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)Nc3ccccc3N)c2C)cc1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-15-8-10-18(11-9-15)14-26-17(3)19(16(2)25-26)12-13-22(27)24-21-7-5-4-6-20(21)23;/h4-11H,12-14,23H2,1-3H3,(H,24,27);1H
InChIKeyMVMHJRDGFZQDRN-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.43
Rot. Bonds6

About N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride

N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride (PubChem CID 119422553) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride
PubChem CID119422553
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC NameN-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)Nc3ccccc3N)c2C)cc1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-15-8-10-18(11-9-15)14-26-17(3)19(16(2)25-26)12-13-22(27)24-21-7-5-4-6-20(21)23;/h4-11H,12-14,23H2,1-3H3,(H,24,27);1H
InChIKeyMVMHJRDGFZQDRN-UHFFFAOYSA-N
XLogP4.43
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119407891
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119571153
N-(2-aminophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 62130518
N-(1-amino-2,4-dimethylpentan-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119599585
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968
[2-(2-fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690816
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
N-(2-aminophenyl)-4-[(3-methylindazol-2-yl)methyl]benzamide
CID 24990408
N-(5-amino-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 120568461
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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride?
The IUPAC name of N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride (CID 119422553) is N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride?
The canonical SMILES for N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride is Cc1ccc(Cn2nc(C)c(CCC(=O)Nc3ccccc3N)c2C)cc1.Cl.
What is the InChIKey of N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride?
The InChIKey is MVMHJRDGFZQDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.ClH/c1-15-8-10-18(11-9-15)14-26-17(3)19(16(2)25-26)12-13-22(27)24-21-7-5-4-6-20(21)23;/h4-11H,12-14,23H2,1-3H3,(H,24,27);1H.
What are the key properties of N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride?
N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride is sourced from PubChem (CID 119422553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).