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

C26H18Cl2F3N9O2 — CID 58047774

IUPACN-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)Nc2ccccc2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H18Cl2F3N9O2/c1-14-10-15(27)11-18(23(41)33-16-6-3-2-4-7-16)21(14)34-24(42)20-12-17(13-39-37-25(35-38-39)26(29,30)31)36-40(20)22-19(28)8-5-9-32-22/h2-12H,13H2,1H3,(H,33,41)(H,34,42)
InChIKeyISEONJUGQSPFDY-UHFFFAOYSA-N
MW616.39 g/mol
LogP5.44
Rot. Bonds7

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

N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047774) has the molecular formula C26H18Cl2F3N9O2 and a molecular weight of 616.39 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58047774
Molecular FormulaC26H18Cl2F3N9O2
Molecular Weight616.39 g/mol
Exact Mass615.09
IUPAC NameN-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)Nc2ccccc2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H18Cl2F3N9O2/c1-14-10-15(27)11-18(23(41)33-16-6-3-2-4-7-16)21(14)34-24(42)20-12-17(13-39-37-25(35-38-39)26(29,30)31)36-40(20)22-19(28)8-5-9-32-22/h2-12H,13H2,1H3,(H,33,41)(H,34,42)
InChIKeyISEONJUGQSPFDY-UHFFFAOYSA-N
XLogP5.44
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.39
LogP ≤ 55.44
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-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047774) is N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-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-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)Nc2ccccc2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is ISEONJUGQSPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F3N9O2/c1-14-10-15(27)11-18(23(41)33-16-6-3-2-4-7-16)21(14)34-24(42)20-12-17(13-39-37-25(35-38-39)26(29,30)31)36-40(20)22-19(28)8-5-9-32-22/h2-12H,13H2,1H3,(H,33,41)(H,34,42).
What are the key properties of N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 616.39 g/mol, XLogP of 5.44, 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-methyl-6-(phenylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).