N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine

C15H17BrClN3O — CID 66160337

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
SMILESClc1ccc(Br)c(CNc2cnn(CC3CCCO3)c2)c1
InChIInChI=1S/C15H17BrClN3O/c16-15-4-3-12(17)6-11(15)7-18-13-8-19-20(9-13)10-14-2-1-5-21-14/h3-4,6,8-9,14,18H,1-2,5,7,10H2
InChIKeyFPKDAUFGPDJWCS-UHFFFAOYSA-N
MW370.68 g/mol
LogP4.09
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine

N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine (PubChem CID 66160337) has the molecular formula C15H17BrClN3O and a molecular weight of 370.68 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
PubChem CID66160337
Molecular FormulaC15H17BrClN3O
Molecular Weight370.68 g/mol
Exact Mass369.02
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
SMILESClc1ccc(Br)c(CNc2cnn(CC3CCCO3)c2)c1
InChIInChI=1S/C15H17BrClN3O/c16-15-4-3-12(17)6-11(15)7-18-13-8-19-20(9-13)10-14-2-1-5-21-14/h3-4,6,8-9,14,18H,1-2,5,7,10H2
InChIKeyFPKDAUFGPDJWCS-UHFFFAOYSA-N
XLogP4.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine (CID 66160337) is N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine is Clc1ccc(Br)c(CNc2cnn(CC3CCCO3)c2)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
The InChIKey is FPKDAUFGPDJWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O/c16-15-4-3-12(17)6-11(15)7-18-13-8-19-20(9-13)10-14-2-1-5-21-14/h3-4,6,8-9,14,18H,1-2,5,7,10H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine has a molecular weight of 370.68 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine is sourced from PubChem (CID 66160337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).