3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C20H18BrCl2N5O2 — CID 11663488

IUPAC3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10H,1-3H3,(H,25,29)(H,26,30)
InChIKeyHYPNXRDZIVZNOC-UHFFFAOYSA-N
MW511.21 g/mol
LogP5.04
Rot. Bonds5

About 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 11663488) has the molecular formula C20H18BrCl2N5O2 and a molecular weight of 511.21 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID11663488
Molecular FormulaC20H18BrCl2N5O2
Molecular Weight511.21 g/mol
Exact Mass509.00
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10H,1-3H3,(H,25,29)(H,26,30)
InChIKeyHYPNXRDZIVZNOC-UHFFFAOYSA-N
XLogP5.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.21
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 11663488) is 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is HYPNXRDZIVZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10H,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 511.21 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).