4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide

C17H19BrN6O3 — CID 4771004

IUPAC4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c(C(N)=O)n1
InChIInChI=1S/C17H19BrN6O3/c1-4-23-8-12(15(22-23)16(19)25)20-17(26)13-6-5-11(27-13)7-24-10(3)14(18)9(2)21-24/h5-6,8H,4,7H2,1-3H3,(H2,19,25)(H,20,26)
InChIKeyZIIPBQJCNHJSMA-UHFFFAOYSA-N
MW435.28 g/mol
LogP2.47
Rot. Bonds6

About 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide

4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide (PubChem CID 4771004) has the molecular formula C17H19BrN6O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
PubChem CID4771004
Molecular FormulaC17H19BrN6O3
Molecular Weight435.28 g/mol
Exact Mass434.07
IUPAC Name4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c(C(N)=O)n1
InChIInChI=1S/C17H19BrN6O3/c1-4-23-8-12(15(22-23)16(19)25)20-17(26)13-6-5-11(27-13)7-24-10(3)14(18)9(2)21-24/h5-6,8H,4,7H2,1-3H3,(H2,19,25)(H,20,26)
InChIKeyZIIPBQJCNHJSMA-UHFFFAOYSA-N
XLogP2.47
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide (CID 4771004) is 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c(C(N)=O)n1.
What is the InChIKey of 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is ZIIPBQJCNHJSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O3/c1-4-23-8-12(15(22-23)16(19)25)20-17(26)13-6-5-11(27-13)7-24-10(3)14(18)9(2)21-24/h5-6,8H,4,7H2,1-3H3,(H2,19,25)(H,20,26).
What are the key properties of 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 4771004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).