4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide

C12H10BrN5O3 — CID 68987669

IUPAC4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide
SMILESN#CCCNC(=O)c1[nH]ncc1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H10BrN5O3/c13-9-3-2-8(21-9)11(19)17-7-6-16-18-10(7)12(20)15-5-1-4-14/h2-3,6H,1,5H2,(H,15,20)(H,16,18)(H,17,19)
InChIKeyOMOSFKIMEQCSBQ-UHFFFAOYSA-N
MW352.15 g/mol
LogP1.66
Rot. Bonds5

About 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide

4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide (PubChem CID 68987669) has the molecular formula C12H10BrN5O3 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide
PubChem CID68987669
Molecular FormulaC12H10BrN5O3
Molecular Weight352.15 g/mol
Exact Mass351.00
IUPAC Name4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide
SMILESN#CCCNC(=O)c1[nH]ncc1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H10BrN5O3/c13-9-3-2-8(21-9)11(19)17-7-6-16-18-10(7)12(20)15-5-1-4-14/h2-3,6H,1,5H2,(H,15,20)(H,16,18)(H,17,19)
InChIKeyOMOSFKIMEQCSBQ-UHFFFAOYSA-N
XLogP1.66
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide (CID 68987669) is 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide is N#CCCNC(=O)c1[nH]ncc1NC(=O)c1ccc(Br)o1.
What is the InChIKey of 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is OMOSFKIMEQCSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O3/c13-9-3-2-8(21-9)11(19)17-7-6-16-18-10(7)12(20)15-5-1-4-14/h2-3,6H,1,5H2,(H,15,20)(H,16,18)(H,17,19).
What are the key properties of 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide?
4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 352.15 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-carbonyl)amino]-N-(2-cyanoethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 68987669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).