5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile

C18H18FN5O2 — CID 73336082

IUPAC5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(C(=O)/C(=N/C2CCCC2)n2ncc(C#N)c2N)c(F)c1
InChIInChI=1S/C18H18FN5O2/c1-26-13-6-7-14(15(19)8-13)16(25)18(23-12-4-2-3-5-12)24-17(21)11(9-20)10-22-24/h6-8,10,12H,2-5,21H2,1H3/b23-18-
InChIKeyZZWNWKWFLZQDQV-NKFKGCMQSA-N
MW355.37 g/mol
LogP2.56
Rot. Bonds4

About 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile

5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile (PubChem CID 73336082) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile
PubChem CID73336082
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(C(=O)/C(=N/C2CCCC2)n2ncc(C#N)c2N)c(F)c1
InChIInChI=1S/C18H18FN5O2/c1-26-13-6-7-14(15(19)8-13)16(25)18(23-12-4-2-3-5-12)24-17(21)11(9-20)10-22-24/h6-8,10,12H,2-5,21H2,1H3/b23-18-
InChIKeyZZWNWKWFLZQDQV-NKFKGCMQSA-N
XLogP2.56
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile (CID 73336082) is 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile is COc1ccc(C(=O)/C(=N/C2CCCC2)n2ncc(C#N)c2N)c(F)c1.
What is the InChIKey of 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile?
The InChIKey is ZZWNWKWFLZQDQV-NKFKGCMQSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-26-13-6-7-14(15(19)8-13)16(25)18(23-12-4-2-3-5-12)24-17(21)11(9-20)10-22-24/h6-8,10,12H,2-5,21H2,1H3/b23-18-.
What are the key properties of 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile?
5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile has a molecular weight of 355.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[N-cyclopentyl-C-(2-fluoro-4-methoxybenzoyl)carbonimidoyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 73336082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).