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

C21H17Br2Cl2N5O2 — CID 66601493

IUPAC3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESO=C(NCCC1CC1)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H17Br2Cl2N5O2/c22-14-9-12(24)8-13(20(31)27-7-5-11-3-4-11)18(14)28-21(32)16-10-17(23)29-30(16)19-15(25)2-1-6-26-19/h1-2,6,8-11H,3-5,7H2,(H,27,31)(H,28,32)
InChIKeyKVAQKKVMXGKRSH-UHFFFAOYSA-N
MW602.11 g/mol
LogP5.88
Rot. Bonds7

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

3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 66601493) has the molecular formula C21H17Br2Cl2N5O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID66601493
Molecular FormulaC21H17Br2Cl2N5O2
Molecular Weight602.11 g/mol
Exact Mass598.91
IUPAC Name3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESO=C(NCCC1CC1)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H17Br2Cl2N5O2/c22-14-9-12(24)8-13(20(31)27-7-5-11-3-4-11)18(14)28-21(32)16-10-17(23)29-30(16)19-15(25)2-1-6-26-19/h1-2,6,8-11H,3-5,7H2,(H,27,31)(H,28,32)
InChIKeyKVAQKKVMXGKRSH-UHFFFAOYSA-N
XLogP5.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 66601493) is 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is O=C(NCCC1CC1)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is KVAQKKVMXGKRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2Cl2N5O2/c22-14-9-12(24)8-13(20(31)27-7-5-11-3-4-11)18(14)28-21(32)16-10-17(23)29-30(16)19-15(25)2-1-6-26-19/h1-2,6,8-11H,3-5,7H2,(H,27,31)(H,28,32).
What are the key properties of 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 602.11 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 66601493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).