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

C23H23F2N5O2 — CID 126625761

IUPACN-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N/C1CCCC1)Nc1cc(-c2ccc(CO)cc2)[nH]n1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H23F2N5O2/c24-18-10-9-16(11-19(18)25)22(32)28-23(26-17-3-1-2-4-17)27-21-12-20(29-30-21)15-7-5-14(13-31)6-8-15/h5-12,17,31H,1-4,13H2,(H3,26,27,28,29,30,32)
InChIKeyGVJKFKBRXCZPEI-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.99
Rot. Bonds5

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

N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 126625761) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID126625761
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC NameN-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N/C1CCCC1)Nc1cc(-c2ccc(CO)cc2)[nH]n1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H23F2N5O2/c24-18-10-9-16(11-19(18)25)22(32)28-23(26-17-3-1-2-4-17)27-21-12-20(29-30-21)15-7-5-14(13-31)6-8-15/h5-12,17,31H,1-4,13H2,(H3,26,27,28,29,30,32)
InChIKeyGVJKFKBRXCZPEI-UHFFFAOYSA-N
XLogP3.99
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.99
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'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 126625761) is N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is O=C(N/C(=N/C1CCCC1)Nc1cc(-c2ccc(CO)cc2)[nH]n1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is GVJKFKBRXCZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c24-18-10-9-16(11-19(18)25)22(32)28-23(26-17-3-1-2-4-17)27-21-12-20(29-30-21)15-7-5-14(13-31)6-8-15/h5-12,17,31H,1-4,13H2,(H3,26,27,28,29,30,32).
What are the key properties of N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 439.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 126625761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).