N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C22H18Cl2F3N9O2 — CID 46245268

IUPACN-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H18Cl2F3N9O2/c1-3-28-19(37)14-8-12(23)7-11(2)17(14)30-20(38)16-9-13(10-35-33-21(31-34-35)22(25,26)27)32-36(16)18-15(24)5-4-6-29-18/h4-9H,3,10H2,1-2H3,(H,28,37)(H,30,38)
InChIKeyMEOOFUCJJQCWGZ-UHFFFAOYSA-N
MW568.35 g/mol
LogP3.94
Rot. Bonds7

About N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 46245268) has the molecular formula C22H18Cl2F3N9O2 and a molecular weight of 568.35 g/mol. Its IUPAC name is N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID46245268
Molecular FormulaC22H18Cl2F3N9O2
Molecular Weight568.35 g/mol
Exact Mass567.09
IUPAC NameN-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H18Cl2F3N9O2/c1-3-28-19(37)14-8-12(23)7-11(2)17(14)30-20(38)16-9-13(10-35-33-21(31-34-35)22(25,26)27)32-36(16)18-15(24)5-4-6-29-18/h4-9H,3,10H2,1-2H3,(H,28,37)(H,30,38)
InChIKeyMEOOFUCJJQCWGZ-UHFFFAOYSA-N
XLogP3.94
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 46245268) is N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is MEOOFUCJJQCWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N9O2/c1-3-28-19(37)14-8-12(23)7-11(2)17(14)30-20(38)16-9-13(10-35-33-21(31-34-35)22(25,26)27)32-36(16)18-15(24)5-4-6-29-18/h4-9H,3,10H2,1-2H3,(H,28,37)(H,30,38).
What are the key properties of N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 568.35 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46245268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).