benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate

C18H16FN3O3 — CID 23294684

IUPACbenzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-n2cc(CO)cn2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H16FN3O3/c19-16-8-15(6-7-17(16)22-10-14(11-23)9-20-22)21-18(24)25-12-13-4-2-1-3-5-13/h1-10,23H,11-12H2,(H,21,24)
InChIKeyWKXHTWOOAGMLHQ-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.25
Rot. Bonds5

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

benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate (PubChem CID 23294684) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate
PubChem CID23294684
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Namebenzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-n2cc(CO)cn2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H16FN3O3/c19-16-8-15(6-7-17(16)22-10-14(11-23)9-20-22)21-18(24)25-12-13-4-2-1-3-5-13/h1-10,23H,11-12H2,(H,21,24)
InChIKeyWKXHTWOOAGMLHQ-UHFFFAOYSA-N
XLogP3.25
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)methanol
CID 2876247
2-[1-(4-fluorophenyl)pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine
CID 110226268
benzyl N-(3-fluoro-4-pyrazol-1-ylphenyl)carbamate
CID 10566990
benzyl N-[3-fluoro-4-(triazol-1-yl)phenyl]carbamate
CID 10615002
benzyl N-(3-fluoro-4-pyrrol-1-ylphenyl)carbamate
CID 10828739
Ethyl 1-(4-{[benzyloxycarbonyl]amino}-2-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 10833820
[2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
CID 15604972
Methyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate
CID 23294641
benzyl N-[1-(2,4,6-trifluorophenyl)pyrazol-4-yl]carbamate
CID 46928460
benzyl N-[3-fluoro-4-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]carbamate
CID 54249604
[3-Fluoro-4-(4-methyl-[1,2,3]triazol-1-yl)-phenyl]-carbamic acid benzyl ester
CID 57526959
1-(4-{[Benzyloxycarbonyl]amino}-2-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 57526969

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate (CID 23294684) is benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate is O=C(Nc1ccc(-n2cc(CO)cn2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate?
The InChIKey is WKXHTWOOAGMLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-16-8-15(6-7-17(16)22-10-14(11-23)9-20-22)21-18(24)25-12-13-4-2-1-3-5-13/h1-10,23H,11-12H2,(H,21,24).
What are the key properties of benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate?
benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate has a molecular weight of 341.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-[4-(hydroxymethyl)pyrazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 23294684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).