5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide

C21H23FN6O — CID 91384532

IUPAC5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESC/N=C(\N)c1ccc(CNC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C21H23FN6O/c1-13-18(20(24)28(27-13)12-15-5-9-17(22)10-6-15)21(29)26-11-14-3-7-16(8-4-14)19(23)25-2/h3-10H,11-12,24H2,1-2H3,(H2,23,25)(H,26,29)
InChIKeySLYOFRXXPSLBHP-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.23
Rot. Bonds6

About 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide

5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 91384532) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID91384532
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESC/N=C(\N)c1ccc(CNC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C21H23FN6O/c1-13-18(20(24)28(27-13)12-15-5-9-17(22)10-6-15)21(29)26-11-14-3-7-16(8-4-14)19(23)25-2/h3-10H,11-12,24H2,1-2H3,(H2,23,25)(H,26,29)
InChIKeySLYOFRXXPSLBHP-UHFFFAOYSA-N
XLogP2.23
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide (CID 91384532) is 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide is C/N=C(\N)c1ccc(CNC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is SLYOFRXXPSLBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13-18(20(24)28(27-13)12-15-5-9-17(22)10-6-15)21(29)26-11-14-3-7-16(8-4-14)19(23)25-2/h3-10H,11-12,24H2,1-2H3,(H2,23,25)(H,26,29).
What are the key properties of 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide?
5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 91384532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).