N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide

C17H15BrN4O2 — CID 5437375

IUPACN-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2/c1-10-3-8-16(24-10)14-9-15(21-20-14)17(23)22-19-11(2)12-4-6-13(18)7-5-12/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyRTCMCXYJWZJXJO-YBFXNURJSA-N
MW387.24 g/mol
LogP3.89
Rot. Bonds4

About N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide

N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 5437375) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID5437375
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2/c1-10-3-8-16(24-10)14-9-15(21-20-14)17(23)22-19-11(2)12-4-6-13(18)7-5-12/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyRTCMCXYJWZJXJO-YBFXNURJSA-N
XLogP3.89
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide (CID 5437375) is N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is RTCMCXYJWZJXJO-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-10-3-8-16(24-10)14-9-15(21-20-14)17(23)22-19-11(2)12-4-6-13(18)7-5-12/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-11+.
What are the key properties of N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 387.24 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5437375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).