N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C15H15ClF3N5OS — CID 29092266

IUPACN-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESC[C@@H](CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)Cn1cc(Cl)cn1
InChIInChI=1S/C15H15ClF3N5OS/c1-8(6-24-7-9(16)5-21-24)4-20-13(25)11-3-10-12(15(17,18)19)22-23(2)14(10)26-11/h3,5,7-8H,4,6H2,1-2H3,(H,20,25)/t8-/m0/s1
InChIKeyNEJPGDOIUIUJFQ-QMMMGPOBSA-N
MW405.83 g/mol
LogP3.57
Rot. Bonds5

About N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 29092266) has the molecular formula C15H15ClF3N5OS and a molecular weight of 405.83 g/mol. Its IUPAC name is N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID29092266
Molecular FormulaC15H15ClF3N5OS
Molecular Weight405.83 g/mol
Exact Mass405.06
IUPAC NameN-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESC[C@@H](CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)Cn1cc(Cl)cn1
InChIInChI=1S/C15H15ClF3N5OS/c1-8(6-24-7-9(16)5-21-24)4-20-13(25)11-3-10-12(15(17,18)19)22-23(2)14(10)26-11/h3,5,7-8H,4,6H2,1-2H3,(H,20,25)/t8-/m0/s1
InChIKeyNEJPGDOIUIUJFQ-QMMMGPOBSA-N
XLogP3.57
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 29092266) is N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is C[C@@H](CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)Cn1cc(Cl)cn1.
What is the InChIKey of N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NEJPGDOIUIUJFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15ClF3N5OS/c1-8(6-24-7-9(16)5-21-24)4-20-13(25)11-3-10-12(15(17,18)19)22-23(2)14(10)26-11/h3,5,7-8H,4,6H2,1-2H3,(H,20,25)/t8-/m0/s1.
What are the key properties of N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 405.83 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 29092266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).