benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate

C23H24FN3O4 — CID 54249604

IUPACbenzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-n2cc(COC3CCCCO3)cn2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C23H24FN3O4/c24-20-12-19(26-23(28)31-15-17-6-2-1-3-7-17)9-10-21(20)27-14-18(13-25-27)16-30-22-8-4-5-11-29-22/h1-3,6-7,9-10,12-14,22H,4-5,8,11,15-16H2,(H,26,28)
InChIKeyQVVAVDQHEBSAPF-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.80
Rot. Bonds7

About benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate

benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate (PubChem CID 54249604) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate
PubChem CID54249604
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Namebenzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-n2cc(COC3CCCCO3)cn2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C23H24FN3O4/c24-20-12-19(26-23(28)31-15-17-6-2-1-3-7-17)9-10-21(20)27-14-18(13-25-27)16-30-22-8-4-5-11-29-22/h1-3,6-7,9-10,12-14,22H,4-5,8,11,15-16H2,(H,26,28)
InChIKeyQVVAVDQHEBSAPF-UHFFFAOYSA-N
XLogP4.80
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate (CID 54249604) is benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate is O=C(Nc1ccc(-n2cc(COC3CCCCO3)cn2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate?
The InChIKey is QVVAVDQHEBSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-20-12-19(26-23(28)31-15-17-6-2-1-3-7-17)9-10-21(20)27-14-18(13-25-27)16-30-22-8-4-5-11-29-22/h1-3,6-7,9-10,12-14,22H,4-5,8,11,15-16H2,(H,26,28).
What are the key properties of benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate?
benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate has a molecular weight of 425.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 54249604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).