4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid

C16H12BrN5O3 — CID 59608662

IUPAC4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid
SMILESCc1ncc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cn1
InChIInChI=1S/C16H12BrN5O3/c1-9-18-6-12(7-19-9)22-14(16(24)25)13(8-20-22)21-15(23)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,21,23)(H,24,25)
InChIKeyCJTIEZQGMPGHGJ-UHFFFAOYSA-N
MW402.21 g/mol
LogP2.68
Rot. Bonds4

About 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid

4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid (PubChem CID 59608662) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid
PubChem CID59608662
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC Name4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid
SMILESCc1ncc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cn1
InChIInChI=1S/C16H12BrN5O3/c1-9-18-6-12(7-19-9)22-14(16(24)25)13(8-20-22)21-15(23)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,21,23)(H,24,25)
InChIKeyCJTIEZQGMPGHGJ-UHFFFAOYSA-N
XLogP2.68
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid (CID 59608662) is 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid is Cc1ncc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cn1.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid?
The InChIKey is CJTIEZQGMPGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c1-9-18-6-12(7-19-9)22-14(16(24)25)13(8-20-22)21-15(23)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid?
4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid has a molecular weight of 402.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)amino]-1-(2-methylpyrimidin-5-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 59608662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).