N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C16H13FN4OS — CID 686589

IUPACN-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3ccc(F)cc3)n[nH]2)s1
InChIInChI=1S/C16H13FN4OS/c1-10-2-7-15(23-10)13-8-14(20-19-13)16(22)21-18-9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyRPRGCRXKPOYWJO-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.35
Rot. Bonds4

About N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 686589) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID686589
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3ccc(F)cc3)n[nH]2)s1
InChIInChI=1S/C16H13FN4OS/c1-10-2-7-15(23-10)13-8-14(20-19-13)16(22)21-18-9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyRPRGCRXKPOYWJO-UHFFFAOYSA-N
XLogP3.35
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.35
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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Related Compounds

N-[(E)-(4-methylphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 6057925
N-[(4-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 687758
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5445597
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 1128578
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
5-(5-methylthiophen-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 6869532
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 136791795
5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6864525
N-[(4-fluorophenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 761805
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 686589) is N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NN=Cc3ccc(F)cc3)n[nH]2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is RPRGCRXKPOYWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-10-2-7-15(23-10)13-8-14(20-19-13)16(22)21-18-9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 686589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).