5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C19H13BrN4O2S — CID 1128671

IUPAC5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(NN=Cc1c(O)ccc2ccccc12)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C19H13BrN4O2S/c20-18-8-7-17(27-18)14-9-15(23-22-14)19(26)24-21-10-13-12-4-2-1-3-11(12)5-6-16(13)25/h1-10,25H,(H,22,23)(H,24,26)
InChIKeyBUJLOVVPHGYOBU-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.52
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 1128671) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID1128671
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(NN=Cc1c(O)ccc2ccccc12)c1cc(-c2ccc(Br)s2)[nH]n1
InChIInChI=1S/C19H13BrN4O2S/c20-18-8-7-17(27-18)14-9-15(23-22-14)19(26)24-21-10-13-12-4-2-1-3-11(12)5-6-16(13)25/h1-10,25H,(H,22,23)(H,24,26)
InChIKeyBUJLOVVPHGYOBU-UHFFFAOYSA-N
XLogP4.52
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
5-(furan-2-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135684708
5-cyclopropyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 847664
N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2321358
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128622
5-(5-bromothiophen-2-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 6309070
5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185528
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]pyridine-2-carboxamide
CID 135504405
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]quinoline-2-carboxamide
CID 3710730
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 136791795
5-(5-bromothiophen-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6862711

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 1128671) is 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide is O=C(NN=Cc1c(O)ccc2ccccc12)c1cc(-c2ccc(Br)s2)[nH]n1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is BUJLOVVPHGYOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-18-8-7-17(27-18)14-9-15(23-22-14)19(26)24-21-10-13-12-4-2-1-3-11(12)5-6-16(13)25/h1-10,25H,(H,22,23)(H,24,26).
What are the key properties of 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 441.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1128671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).