5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide

C14H11BrN4O2S — CID 5445717

IUPAC5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1
InChIInChI=1S/C14H11BrN4O2S/c1-8(11-3-2-6-21-11)16-19-14(20)10-7-9(17-18-10)12-4-5-13(15)22-12/h2-7H,1H3,(H,17,18)(H,19,20)/b16-8-
InChIKeyHLNBXZMBXXJDFE-PXNMLYILSA-N
MW379.24 g/mol
LogP3.65
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide

5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5445717) has the molecular formula C14H11BrN4O2S and a molecular weight of 379.24 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5445717
Molecular FormulaC14H11BrN4O2S
Molecular Weight379.24 g/mol
Exact Mass377.98
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1
InChIInChI=1S/C14H11BrN4O2S/c1-8(11-3-2-6-21-11)16-19-14(20)10-7-9(17-18-10)12-4-5-13(15)22-12/h2-7H,1H3,(H,17,18)(H,19,20)/b16-8-
InChIKeyHLNBXZMBXXJDFE-PXNMLYILSA-N
XLogP3.65
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide (CID 5445717) is 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide is C/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is HLNBXZMBXXJDFE-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11BrN4O2S/c1-8(11-3-2-6-21-11)16-19-14(20)10-7-9(17-18-10)12-4-5-13(15)22-12/h2-7H,1H3,(H,17,18)(H,19,20)/b16-8-.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 379.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5445717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).