4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H19BrN6O3 — CID 56565120

IUPAC4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3n[nH]c(C(C)C)c3Br)n[nH]2)c(OC)c1
InChIInChI=1S/C17H19BrN6O3/c1-8(2)13-12(18)14(22-21-13)16(25)20-17-19-15(23-24-17)10-6-5-9(26-3)7-11(10)27-4/h5-8H,1-4H3,(H,21,22)(H2,19,20,23,24,25)
InChIKeyOQHQKXIRLWFXLU-UHFFFAOYSA-N
MW435.28 g/mol
LogP3.35
Rot. Bonds6

About 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56565120) has the molecular formula C17H19BrN6O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56565120
Molecular FormulaC17H19BrN6O3
Molecular Weight435.28 g/mol
Exact Mass434.07
IUPAC Name4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3n[nH]c(C(C)C)c3Br)n[nH]2)c(OC)c1
InChIInChI=1S/C17H19BrN6O3/c1-8(2)13-12(18)14(22-21-13)16(25)20-17-19-15(23-24-17)10-6-5-9(26-3)7-11(10)27-4/h5-8H,1-4H3,(H,21,22)(H2,19,20,23,24,25)
InChIKeyOQHQKXIRLWFXLU-UHFFFAOYSA-N
XLogP3.35
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
CID 60611003
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 51098448
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
CID 122146782
(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 60613312
4-bromo-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566131
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 60613288
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60613509
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324
2,4-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928069
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 48837756
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide
CID 60613261
4-(difluoromethoxy)-3-methoxy-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 55646276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56565120) is 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is COc1ccc(-c2nc(NC(=O)c3n[nH]c(C(C)C)c3Br)n[nH]2)c(OC)c1.
What is the InChIKey of 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is OQHQKXIRLWFXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O3/c1-8(2)13-12(18)14(22-21-13)16(25)20-17-19-15(23-24-17)10-6-5-9(26-3)7-11(10)27-4/h5-8H,1-4H3,(H,21,22)(H2,19,20,23,24,25).
What are the key properties of 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56565120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).