N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide

C23H20Cl2F3N9O2 — CID 46245266

IUPACN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C(N=N4)C(F)(F)F)C(=O)NC(C)C)Cl
InChIInChI=1S/C23H20Cl2F3N9O2/c1-11(2)30-20(38)15-8-13(24)7-12(3)18(15)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)5-4-6-29-19/h4-9,11H,10H2,1-3H3,(H,30,38)(H,31,39)
InChIKeyUUUJPBLNKCLLJK-UHFFFAOYSA-N
MW582.40 g/mol
LogP5.30
Rot. Bonds7

About N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 46245266) has the molecular formula C23H20Cl2F3N9O2 and a molecular weight of 582.40 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID46245266
Molecular FormulaC23H20Cl2F3N9O2
Molecular Weight582.40 g/mol
Exact Mass581.11
IUPAC NameN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C(N=N4)C(F)(F)F)C(=O)NC(C)C)Cl
InChIInChI=1S/C23H20Cl2F3N9O2/c1-11(2)30-20(38)15-8-13(24)7-12(3)18(15)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)5-4-6-29-19/h4-9,11H,10H2,1-3H3,(H,30,38)(H,31,39)
InChIKeyUUUJPBLNKCLLJK-UHFFFAOYSA-N
XLogP5.30
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity873

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide (CID 46245266) is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide is CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C(N=N4)C(F)(F)F)C(=O)NC(C)C)Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is UUUJPBLNKCLLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N9O2/c1-11(2)30-20(38)15-8-13(24)7-12(3)18(15)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)5-4-6-29-19/h4-9,11H,10H2,1-3H3,(H,30,38)(H,31,39).
What are the key properties of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide?
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 582.40 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46245266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).