N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide

C22H17F2N5O — CID 20595304

IUPACN-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIInChI=1S/C22H17F2N5O/c1-12-8-20(22(30)27-18-7-6-15(21(25)26)10-16(18)23)29(28-12)19-11-14-5-3-2-4-13(14)9-17(19)24/h2-11H,1H3,(H3,25,26)(H,27,30)
InChIKeySMKFXKBPJKPLJH-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.15
Rot. Bonds4

About N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide

N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 20595304) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
PubChem CID20595304
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIInChI=1S/C22H17F2N5O/c1-12-8-20(22(30)27-18-7-6-15(21(25)26)10-16(18)23)29(28-12)19-11-14-5-3-2-4-13(14)9-17(19)24/h2-11H,1H3,(H3,25,26)(H,27,30)
InChIKeySMKFXKBPJKPLJH-UHFFFAOYSA-N
XLogP4.15
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide (CID 20595304) is N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1.
What is the InChIKey of N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is SMKFXKBPJKPLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c1-12-8-20(22(30)27-18-7-6-15(21(25)26)10-16(18)23)29(28-12)19-11-14-5-3-2-4-13(14)9-17(19)24/h2-11H,1H3,(H3,25,26)(H,27,30).
What are the key properties of N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoyl-2-fluorophenyl)-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 20595304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).