N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine

C23H26Cl3N5 — CID 123704047

IUPACN-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine
SMILESCC1(C)CCCN(NCc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2N)C1
InChIInChI=1S/C23H26Cl3N5/c1-23(2)10-3-11-30(14-23)28-13-19-21(27)22(15-4-6-16(24)7-5-15)31(29-19)20-9-8-17(25)12-18(20)26/h4-9,12,28H,3,10-11,13-14,27H2,1-2H3
InChIKeyQKQCQDVVRAIKIB-UHFFFAOYSA-N
MW478.86 g/mol
LogP6.21
Rot. Bonds5

About N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine

N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine (PubChem CID 123704047) has the molecular formula C23H26Cl3N5 and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine.

Molecular Properties

Compound NameN-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine
PubChem CID123704047
Molecular FormulaC23H26Cl3N5
Molecular Weight478.86 g/mol
Exact Mass477.13
IUPAC NameN-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine
SMILESCC1(C)CCCN(NCc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2N)C1
InChIInChI=1S/C23H26Cl3N5/c1-23(2)10-3-11-30(14-23)28-13-19-21(27)22(15-4-6-16(24)7-5-15)31(29-19)20-9-8-17(25)12-18(20)26/h4-9,12,28H,3,10-11,13-14,27H2,1-2H3
InChIKeyQKQCQDVVRAIKIB-UHFFFAOYSA-N
XLogP6.21
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.86
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine?
The IUPAC name of N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine (CID 123704047) is N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine.
What is the SMILES notation for N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine?
The canonical SMILES for N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine is CC1(C)CCCN(NCc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2N)C1.
What is the InChIKey of N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine?
The InChIKey is QKQCQDVVRAIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N5/c1-23(2)10-3-11-30(14-23)28-13-19-21(27)22(15-4-6-16(24)7-5-15)31(29-19)20-9-8-17(25)12-18(20)26/h4-9,12,28H,3,10-11,13-14,27H2,1-2H3.
What are the key properties of N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine?
N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine has a molecular weight of 478.86 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methyl]-3,3-dimethylpiperidin-1-amine is sourced from PubChem (CID 123704047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).