N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide

C20H18F3N5O — CID 57382730

IUPACN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide
SMILESCC(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C20H18F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h3-11H,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyRJEDBXPCBWJXNO-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.10
Rot. Bonds4

About N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide

N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide (PubChem CID 57382730) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide
PubChem CID57382730
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide
SMILESCC(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C20H18F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h3-11H,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyRJEDBXPCBWJXNO-UHFFFAOYSA-N
XLogP4.10
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide (CID 57382730) is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide is CC(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1.
What is the InChIKey of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide?
The InChIKey is RJEDBXPCBWJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h3-11H,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide?
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide has a molecular weight of 401.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 57382730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).