5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide

C16H13ClFN5O — CID 164608597

IUPAC5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide
SMILESNc1[nH]nc(Nc2ccc(F)c(Cl)c2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C16H13ClFN5O/c17-11-8-10(6-7-12(11)18)20-15-13(14(19)22-23-15)16(24)21-9-4-2-1-3-5-9/h1-8H,(H,21,24)(H4,19,20,22,23)
InChIKeyVQURRZXCUISHLN-UHFFFAOYSA-N
MW345.77 g/mol
LogP3.78
Rot. Bonds4

About 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide

5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 164608597) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide
PubChem CID164608597
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide
SMILESNc1[nH]nc(Nc2ccc(F)c(Cl)c2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C16H13ClFN5O/c17-11-8-10(6-7-12(11)18)20-15-13(14(19)22-23-15)16(24)21-9-4-2-1-3-5-9/h1-8H,(H,21,24)(H4,19,20,22,23)
InChIKeyVQURRZXCUISHLN-UHFFFAOYSA-N
XLogP3.78
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide (CID 164608597) is 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide is Nc1[nH]nc(Nc2ccc(F)c(Cl)c2)c1C(=O)Nc1ccccc1.
What is the InChIKey of 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is VQURRZXCUISHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c17-11-8-10(6-7-12(11)18)20-15-13(14(19)22-23-15)16(24)21-9-4-2-1-3-5-9/h1-8H,(H,21,24)(H4,19,20,22,23).
What are the key properties of 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide?
5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 345.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-chloro-4-fluoroanilino)-N-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 164608597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).