4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide

C24H25BrN6O2 — CID 142965359

IUPAC4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESC=C(Nc1n[nH]c(C(=O)NCCc2ccc(C3=NCCCN3)cc2)c1Br)c1ccccc1O
InChIInChI=1S/C24H25BrN6O2/c1-15(18-5-2-3-6-19(18)32)29-23-20(25)21(30-31-23)24(33)28-14-11-16-7-9-17(10-8-16)22-26-12-4-13-27-22/h2-3,5-10,32H,1,4,11-14H2,(H,26,27)(H,28,33)(H2,29,30,31)
InChIKeyIMOBEAJFNJLJHA-UHFFFAOYSA-N
MW509.41 g/mol
LogP3.67
Rot. Bonds8

About 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide

4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 142965359) has the molecular formula C24H25BrN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID142965359
Molecular FormulaC24H25BrN6O2
Molecular Weight509.41 g/mol
Exact Mass508.12
IUPAC Name4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESC=C(Nc1n[nH]c(C(=O)NCCc2ccc(C3=NCCCN3)cc2)c1Br)c1ccccc1O
InChIInChI=1S/C24H25BrN6O2/c1-15(18-5-2-3-6-19(18)32)29-23-20(25)21(30-31-23)24(33)28-14-11-16-7-9-17(10-8-16)22-26-12-4-13-27-22/h2-3,5-10,32H,1,4,11-14H2,(H,26,27)(H,28,33)(H2,29,30,31)
InChIKeyIMOBEAJFNJLJHA-UHFFFAOYSA-N
XLogP3.67
TPSA114.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide (CID 142965359) is 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide is C=C(Nc1n[nH]c(C(=O)NCCc2ccc(C3=NCCCN3)cc2)c1Br)c1ccccc1O.
What is the InChIKey of 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IMOBEAJFNJLJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O2/c1-15(18-5-2-3-6-19(18)32)29-23-20(25)21(30-31-23)24(33)28-14-11-16-7-9-17(10-8-16)22-26-12-4-13-27-22/h2-3,5-10,32H,1,4,11-14H2,(H,26,27)(H,28,33)(H2,29,30,31).
What are the key properties of 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142965359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).