4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide

C18H15BrClN5O2 — CID 11224694

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NCCc2ccncc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26)
InChIKeyMZVAASJFMAIFSD-UHFFFAOYSA-N
MW448.71 g/mol
LogP3.45
Rot. Bonds6

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 11224694) has the molecular formula C18H15BrClN5O2 and a molecular weight of 448.71 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide
PubChem CID11224694
Molecular FormulaC18H15BrClN5O2
Molecular Weight448.71 g/mol
Exact Mass447.01
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NCCc2ccncc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26)
InChIKeyMZVAASJFMAIFSD-UHFFFAOYSA-N
XLogP3.45
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.71
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide (CID 11224694) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NCCc2ccncc2)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MZVAASJFMAIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 448.71 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11224694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).