N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H17F3N8O3 — CID 121361600

IUPACN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3cnnn3)nc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N8O3/c1-18(2,32)15(11-3-5-12(6-4-11)33-19(20,21)22)26-17(31)13-9-24-29-8-7-14(25-16(13)29)30-10-23-27-28-30/h3-10,15,32H,1-2H3,(H,26,31)/t15-/m0/s1
InChIKeyJDKDIWGSIHMCRV-HNNXBMFYSA-N
MW462.39 g/mol
LogP1.85
Rot. Bonds6

About N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361600) has the molecular formula C19H17F3N8O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361600
Molecular FormulaC19H17F3N8O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3cnnn3)nc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N8O3/c1-18(2,32)15(11-3-5-12(6-4-11)33-19(20,21)22)26-17(31)13-9-24-29-8-7-14(25-16(13)29)30-10-23-27-28-30/h3-10,15,32H,1-2H3,(H,26,31)/t15-/m0/s1
InChIKeyJDKDIWGSIHMCRV-HNNXBMFYSA-N
XLogP1.85
TPSA132.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361600) is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3cnnn3)nc12)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JDKDIWGSIHMCRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17F3N8O3/c1-18(2,32)15(11-3-5-12(6-4-11)33-19(20,21)22)26-17(31)13-9-24-29-8-7-14(25-16(13)29)30-10-23-27-28-30/h3-10,15,32H,1-2H3,(H,26,31)/t15-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).