N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C17H15F3N4O2 — CID 90120814

IUPACN-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESN#Cc1ccccc1CN(CC1COC1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)15-5-14(22-23-15)16(25)24(7-11-9-26-10-11)8-13-4-2-1-3-12(13)6-21/h1-5,11H,7-10H2,(H,22,23)
InChIKeyPDKMTHKKONFGTM-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.59
Rot. Bonds5

About N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120814) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120814
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC NameN-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESN#Cc1ccccc1CN(CC1COC1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)15-5-14(22-23-15)16(25)24(7-11-9-26-10-11)8-13-4-2-1-3-12(13)6-21/h1-5,11H,7-10H2,(H,22,23)
InChIKeyPDKMTHKKONFGTM-UHFFFAOYSA-N
XLogP2.59
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120814) is N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is N#Cc1ccccc1CN(CC1COC1)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is PDKMTHKKONFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c18-17(19,20)15-5-14(22-23-15)16(25)24(7-11-9-26-10-11)8-13-4-2-1-3-12(13)6-21/h1-5,11H,7-10H2,(H,22,23).
What are the key properties of N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 364.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).