5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide

C19H20BrN5OS — CID 44722293

IUPAC5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)cc1
InChIInChI=1S/C19H20BrN5OS/c1-3-25(4-2)14-7-5-13(6-8-14)12-21-24-19(26)16-11-15(22-23-16)17-9-10-18(20)27-17/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyNFLKPVRKGRUYTE-CIAFOILYSA-N
MW446.37 g/mol
LogP4.51
Rot. Bonds7

About 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide

5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 44722293) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID44722293
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)cc1
InChIInChI=1S/C19H20BrN5OS/c1-3-25(4-2)14-7-5-13(6-8-14)12-21-24-19(26)16-11-15(22-23-16)17-9-10-18(20)27-17/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyNFLKPVRKGRUYTE-CIAFOILYSA-N
XLogP4.51
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.51
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-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 44722293) is 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide is CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)cc1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is NFLKPVRKGRUYTE-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c1-3-25(4-2)14-7-5-13(6-8-14)12-21-24-19(26)16-11-15(22-23-16)17-9-10-18(20)27-17/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,26)/b21-12+.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 446.37 g/mol, XLogP of 4.51, 7 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-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 44722293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).