N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine

C17H20ClN5S — CID 86831845

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCc1ccccc1-n1nc(C)c(CN(C)Cc2nnsc2Cl)c1C
InChIInChI=1S/C17H20ClN5S/c1-11-7-5-6-8-16(11)23-13(3)14(12(2)20-23)9-22(4)10-15-17(18)24-21-19-15/h5-8H,9-10H2,1-4H3
InChIKeyXELABEXHUPKQJG-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.93
Rot. Bonds5

About N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine

N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 86831845) has the molecular formula C17H20ClN5S and a molecular weight of 361.90 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
PubChem CID86831845
Molecular FormulaC17H20ClN5S
Molecular Weight361.90 g/mol
Exact Mass361.11
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCc1ccccc1-n1nc(C)c(CN(C)Cc2nnsc2Cl)c1C
InChIInChI=1S/C17H20ClN5S/c1-11-7-5-6-8-16(11)23-13(3)14(12(2)20-23)9-22(4)10-15-17(18)24-21-19-15/h5-8H,9-10H2,1-4H3
InChIKeyXELABEXHUPKQJG-UHFFFAOYSA-N
XLogP3.93
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine (CID 86831845) is N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine is Cc1ccccc1-n1nc(C)c(CN(C)Cc2nnsc2Cl)c1C.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is XELABEXHUPKQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5S/c1-11-7-5-6-8-16(11)23-13(3)14(12(2)20-23)9-22(4)10-15-17(18)24-21-19-15/h5-8H,9-10H2,1-4H3.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 361.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-1-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 86831845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).