N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H23F4N7O2 — CID 137104434

IUPACN-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)c1ccc(N/C(=N\c2cc(-c3ccc(O)c(F)c3)[nH]n2)NC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C25H23F4N7O2/c1-13(2)14-4-7-16(8-5-14)30-24(32-23(38)17-12-36(3)35-22(17)25(27,28)29)31-21-11-19(33-34-21)15-6-9-20(37)18(26)10-15/h4-13,37H,1-3H3,(H3,30,31,32,33,34,38)
InChIKeyVKDZYSTWPGQBGB-UHFFFAOYSA-N
MW529.50 g/mol
LogP5.33
Rot. Bonds5

About N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 137104434) has the molecular formula C25H23F4N7O2 and a molecular weight of 529.50 g/mol. Its IUPAC name is N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID137104434
Molecular FormulaC25H23F4N7O2
Molecular Weight529.50 g/mol
Exact Mass529.18
IUPAC NameN-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)c1ccc(N/C(=N\c2cc(-c3ccc(O)c(F)c3)[nH]n2)NC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C25H23F4N7O2/c1-13(2)14-4-7-16(8-5-14)30-24(32-23(38)17-12-36(3)35-22(17)25(27,28)29)31-21-11-19(33-34-21)15-6-9-20(37)18(26)10-15/h4-13,37H,1-3H3,(H3,30,31,32,33,34,38)
InChIKeyVKDZYSTWPGQBGB-UHFFFAOYSA-N
XLogP5.33
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.33
H-Bond Donors ≤ 54
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 N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 137104434) is N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)c1ccc(N/C(=N\c2cc(-c3ccc(O)c(F)c3)[nH]n2)NC(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VKDZYSTWPGQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O2/c1-13(2)14-4-7-16(8-5-14)30-24(32-23(38)17-12-36(3)35-22(17)25(27,28)29)31-21-11-19(33-34-21)15-6-9-20(37)18(26)10-15/h4-13,37H,1-3H3,(H3,30,31,32,33,34,38).
What are the key properties of N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 529.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 137104434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).