2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C25H22FN5O3S — CID 10814968

IUPAC2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIInChI=1S/C25H22FN5O3S/c1-15-12-22(31(30-15)18-7-5-6-17(13-18)24(27)28)25(32)29-21-11-10-16(14-20(21)26)19-8-3-4-9-23(19)35(2,33)34/h3-14H,1-2H3,(H3,27,28)(H,29,32)
InChIKeyHKMDEQIJNRKKNH-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.93
Rot. Bonds6

About 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 10814968) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID10814968
Molecular FormulaC25H22FN5O3S
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Name2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIInChI=1S/C25H22FN5O3S/c1-15-12-22(31(30-15)18-7-5-6-17(13-18)24(27)28)25(32)29-21-11-10-16(14-20(21)26)19-8-3-4-9-23(19)35(2,33)34/h3-14H,1-2H3,(H3,27,28)(H,29,32)
InChIKeyHKMDEQIJNRKKNH-UHFFFAOYSA-N
XLogP3.93
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 10814968) is 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HKMDEQIJNRKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-15-12-22(31(30-15)18-7-5-6-17(13-18)24(27)28)25(32)29-21-11-10-16(14-20(21)26)19-8-3-4-9-23(19)35(2,33)34/h3-14H,1-2H3,(H3,27,28)(H,29,32).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 10814968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).