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

C16H16ClF3N8O3 — CID 168840874

IUPACN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2c(OC(F)(F)F)ccc(C(=O)NC3=NNNN3C)c2Cl)n(C)n1
InChIInChI=1S/C16H16ClF3N8O3/c1-7-6-9(27(2)24-7)14(30)21-12-10(31-16(18,19)20)5-4-8(11(12)17)13(29)22-15-23-25-26-28(15)3/h4-6,25-26H,1-3H3,(H,21,30)(H,22,23,29)
InChIKeyJRGHNYSGSPYMBK-UHFFFAOYSA-N
MW460.80 g/mol
LogP1.49
Rot. Bonds4

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

N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 168840874) has the molecular formula C16H16ClF3N8O3 and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID168840874
Molecular FormulaC16H16ClF3N8O3
Molecular Weight460.80 g/mol
Exact Mass460.10
IUPAC NameN-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2c(OC(F)(F)F)ccc(C(=O)NC3=NNNN3C)c2Cl)n(C)n1
InChIInChI=1S/C16H16ClF3N8O3/c1-7-6-9(27(2)24-7)14(30)21-12-10(31-16(18,19)20)5-4-8(11(12)17)13(29)22-15-23-25-26-28(15)3/h4-6,25-26H,1-3H3,(H,21,30)(H,22,23,29)
InChIKeyJRGHNYSGSPYMBK-UHFFFAOYSA-N
XLogP1.49
TPSA124.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.80
LogP ≤ 51.49
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]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 168840874) is N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2c(OC(F)(F)F)ccc(C(=O)NC3=NNNN3C)c2Cl)n(C)n1.
What is the InChIKey of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is JRGHNYSGSPYMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N8O3/c1-7-6-9(27(2)24-7)14(30)21-12-10(31-16(18,19)20)5-4-8(11(12)17)13(29)22-15-23-25-26-28(15)3/h4-6,25-26H,1-3H3,(H,21,30)(H,22,23,29).
What are the key properties of N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 460.80 g/mol, XLogP of 1.49, 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]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 168840874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).