N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C20H23F3N6O2S — CID 139948552

IUPACN-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1nnsc1-c1c(C(=O)NCCCN(C)C)c(C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N6O2S/c1-12-16(19(30)24-10-5-11-28(3)4)17(18-13(2)25-27-32-18)29(26-12)14-6-8-15(9-7-14)31-20(21,22)23/h6-9H,5,10-11H2,1-4H3,(H,24,30)
InChIKeyRNWHUVXRBUKEHF-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.59
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 139948552) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID139948552
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC NameN-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCc1nnsc1-c1c(C(=O)NCCCN(C)C)c(C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N6O2S/c1-12-16(19(30)24-10-5-11-28(3)4)17(18-13(2)25-27-32-18)29(26-12)14-6-8-15(9-7-14)31-20(21,22)23/h6-9H,5,10-11H2,1-4H3,(H,24,30)
InChIKeyRNWHUVXRBUKEHF-UHFFFAOYSA-N
XLogP3.59
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 139948552) is N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is Cc1nnsc1-c1c(C(=O)NCCCN(C)C)c(C)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is RNWHUVXRBUKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2S/c1-12-16(19(30)24-10-5-11-28(3)4)17(18-13(2)25-27-32-18)29(26-12)14-6-8-15(9-7-14)31-20(21,22)23/h6-9H,5,10-11H2,1-4H3,(H,24,30).
What are the key properties of N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139948552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).