N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

C22H23F2N5O2 — CID 123250486

IUPACN-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-22(2,3)27-21(26-20(31)15-8-9-16(23)17(24)10-15)25-19-11-18(28-29-19)14-6-4-13(12-30)5-7-14/h4-11,30H,12H2,1-3H3,(H3,25,26,27,28,29,31)
InChIKeyKXUIBVBFOGKAPD-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.84
Rot. Bonds4

About N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123250486) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123250486
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC NameN-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-22(2,3)27-21(26-20(31)15-8-9-16(23)17(24)10-15)25-19-11-18(28-29-19)14-6-4-13(12-30)5-7-14/h4-11,30H,12H2,1-3H3,(H3,25,26,27,28,29,31)
InChIKeyKXUIBVBFOGKAPD-UHFFFAOYSA-N
XLogP3.84
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.84
H-Bond Donors ≤ 54
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-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 123250486) is N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO)cc2)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is KXUIBVBFOGKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-22(2,3)27-21(26-20(31)15-8-9-16(23)17(24)10-15)25-19-11-18(28-29-19)14-6-4-13(12-30)5-7-14/h4-11,30H,12H2,1-3H3,(H3,25,26,27,28,29,31).
What are the key properties of N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123250486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).