N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C20H17F3N6OS — CID 55635689

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCNc2nc3ccccc3s2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H17F3N6OS/c1-12-14(11-27-29(12)17-7-6-13(10-26-17)20(21,22)23)18(30)24-8-9-25-19-28-15-4-2-3-5-16(15)31-19/h2-7,10-11H,8-9H2,1H3,(H,24,30)(H,25,28)
InChIKeyNGVXCYAQBYRRDZ-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 55635689) has the molecular formula C20H17F3N6OS and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID55635689
Molecular FormulaC20H17F3N6OS
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCNc2nc3ccccc3s2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H17F3N6OS/c1-12-14(11-27-29(12)17-7-6-13(10-26-17)20(21,22)23)18(30)24-8-9-25-19-28-15-4-2-3-5-16(15)31-19/h2-7,10-11H,8-9H2,1H3,(H,24,30)(H,25,28)
InChIKeyNGVXCYAQBYRRDZ-UHFFFAOYSA-N
XLogP4.05
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 25331750
5-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 43049857
N,5-dimethyl-N-(2-methylpropyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 134059010
N-butyl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
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5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 55635689) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCCNc2nc3ccccc3s2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is NGVXCYAQBYRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6OS/c1-12-14(11-27-29(12)17-7-6-13(10-26-17)20(21,22)23)18(30)24-8-9-25-19-28-15-4-2-3-5-16(15)31-19/h2-7,10-11H,8-9H2,1H3,(H,24,30)(H,25,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55635689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).