4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol

C18H17Cl2N3O — CID 145427469

IUPAC4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol
SMILESNCCc1cc(Cc2ccc(O)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H17Cl2N3O/c19-13-3-6-18(17(20)10-13)23-15(11-14(22-23)7-8-21)9-12-1-4-16(24)5-2-12/h1-6,10-11,24H,7-9,21H2
InChIKeyALYYEPBMADURSR-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.98
Rot. Bonds5

About 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol

4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol (PubChem CID 145427469) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol
PubChem CID145427469
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol
SMILESNCCc1cc(Cc2ccc(O)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H17Cl2N3O/c19-13-3-6-18(17(20)10-13)23-15(11-14(22-23)7-8-21)9-12-1-4-16(24)5-2-12/h1-6,10-11,24H,7-9,21H2
InChIKeyALYYEPBMADURSR-UHFFFAOYSA-N
XLogP3.98
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(aminomethyl)-1-(2-chloro-4-ethoxyphenyl)pyrazol-5-yl]methyl]phenol
CID 145427456
4-[[3-(aminomethyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methyl]phenol
CID 145427495
4-[(2,5-dichlorophenyl)methyl]phenol
CID 21272497
4-[[5-(aminomethyl)-1-methylpyrazol-3-yl]methyl]phenol
CID 115093107
5-chloro-1-(2,4-dichlorophenyl)-3-ethylpyrazole
CID 66021764
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
4-[2-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]phenol
CID 68709476
1-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
CID 147223869
5-chloro-2-(3,5-diethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82693817
3-(aminomethyl)-1-(2,4-dichlorophenyl)-6-methylpyridazin-4-one
CID 82419280
3-chloro-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 82700552
5-(2-aminoethyl)-1-(2-chlorophenyl)pyrazol-3-amine
CID 83868863

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol?
The IUPAC name of 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol (CID 145427469) is 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol.
What is the SMILES notation for 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol?
The canonical SMILES for 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol is NCCc1cc(Cc2ccc(O)cc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol?
The InChIKey is ALYYEPBMADURSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c19-13-3-6-18(17(20)10-13)23-15(11-14(22-23)7-8-21)9-12-1-4-16(24)5-2-12/h1-6,10-11,24H,7-9,21H2.
What are the key properties of 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol?
4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol has a molecular weight of 362.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminoethyl)-1-(2,4-dichlorophenyl)pyrazol-5-yl]methyl]phenol is sourced from PubChem (CID 145427469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).