N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide

C24H24F2N4O2 — CID 146900826

IUPACN-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(CO)cc2)n[nH]1)=N\C1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H24F2N4O2/c25-20-10-9-17(11-21(20)26)24(32)28-23(27-18-3-1-2-4-18)13-19-12-22(30-29-19)16-7-5-15(14-31)6-8-16/h5-12,18,31H,1-4,13-14H2,(H,29,30)(H,27,28,32)
InChIKeyOXONMUDVLTZAIS-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.16
Rot. Bonds6

About N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide

N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide (PubChem CID 146900826) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
PubChem CID146900826
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(CO)cc2)n[nH]1)=N\C1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H24F2N4O2/c25-20-10-9-17(11-21(20)26)24(32)28-23(27-18-3-1-2-4-18)13-19-12-22(30-29-19)16-7-5-15(14-31)6-8-16/h5-12,18,31H,1-4,13-14H2,(H,29,30)(H,27,28,32)
InChIKeyOXONMUDVLTZAIS-UHFFFAOYSA-N
XLogP4.16
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.16
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-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide (CID 146900826) is N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide is O=C(N/C(Cc1cc(-c2ccc(CO)cc2)n[nH]1)=N\C1CCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
The InChIKey is OXONMUDVLTZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c25-20-10-9-17(11-21(20)26)24(32)28-23(27-18-3-1-2-4-18)13-19-12-22(30-29-19)16-7-5-15(14-31)6-8-16/h5-12,18,31H,1-4,13-14H2,(H,29,30)(H,27,28,32).
What are the key properties of N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide has a molecular weight of 438.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-cyclopentyl-C-[[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 146900826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).