N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide

C15H14ClF3N8O3 — CID 168840851

IUPACN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)c2ccnn2C)c1Cl
InChIInChI=1S/C15H14ClF3N8O3/c1-26-8(5-6-20-26)13(29)21-11-9(30-15(17,18)19)4-3-7(10(11)16)12(28)22-14-23-24-25-27(14)2/h3-6,24-25H,1-2H3,(H,21,29)(H,22,23,28)
InChIKeyYNPQUIONDCODJM-UHFFFAOYSA-N
MW446.78 g/mol
LogP1.18
Rot. Bonds4

About N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide

N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 168840851) has the molecular formula C15H14ClF3N8O3 and a molecular weight of 446.78 g/mol. Its IUPAC name is N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID168840851
Molecular FormulaC15H14ClF3N8O3
Molecular Weight446.78 g/mol
Exact Mass446.08
IUPAC NameN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)c2ccnn2C)c1Cl
InChIInChI=1S/C15H14ClF3N8O3/c1-26-8(5-6-20-26)13(29)21-11-9(30-15(17,18)19)4-3-7(10(11)16)12(28)22-14-23-24-25-27(14)2/h3-6,24-25H,1-2H3,(H,21,29)(H,22,23,28)
InChIKeyYNPQUIONDCODJM-UHFFFAOYSA-N
XLogP1.18
TPSA124.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide (CID 168840851) is N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide is CN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)c2ccnn2C)c1Cl.
What is the InChIKey of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YNPQUIONDCODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N8O3/c1-26-8(5-6-20-26)13(29)21-11-9(30-15(17,18)19)4-3-7(10(11)16)12(28)22-14-23-24-25-27(14)2/h3-6,24-25H,1-2H3,(H,21,29)(H,22,23,28).
What are the key properties of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide?
N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 446.78 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 168840851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).