1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide

C19H18Cl2N4O — CID 146676946

IUPAC1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26)
InChIKeySGRJJBWZENVDRI-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.75
Rot. Bonds6

About 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide

1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide (PubChem CID 146676946) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide
PubChem CID146676946
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26)
InChIKeySGRJJBWZENVDRI-UHFFFAOYSA-N
XLogP3.75
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide (CID 146676946) is 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide is NCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide?
The InChIKey is SGRJJBWZENVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26).
What are the key properties of 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide?
1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide has a molecular weight of 389.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146676946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).