phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate

C19H17F2N3O3 — CID 89215825

IUPACphenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate
SMILESCc1c(C(F)(F)CO)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C19H17F2N3O3/c1-13-16(19(20,21)12-25)23-24(14-8-4-2-5-9-14)17(13)22-18(26)27-15-10-6-3-7-11-15/h2-11,25H,12H2,1H3,(H,22,26)
InChIKeyJVBNNCXVTJOLHK-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.88
Rot. Bonds5

About phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate

phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate (PubChem CID 89215825) has the molecular formula C19H17F2N3O3 and a molecular weight of 373.36 g/mol. Its IUPAC name is phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate
PubChem CID89215825
Molecular FormulaC19H17F2N3O3
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Namephenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate
SMILESCc1c(C(F)(F)CO)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C19H17F2N3O3/c1-13-16(19(20,21)12-25)23-24(14-8-4-2-5-9-14)17(13)22-18(26)27-15-10-6-3-7-11-15/h2-11,25H,12H2,1H3,(H,22,26)
InChIKeyJVBNNCXVTJOLHK-UHFFFAOYSA-N
XLogP3.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
The IUPAC name of phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate (CID 89215825) is phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate is Cc1c(C(F)(F)CO)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
The InChIKey is JVBNNCXVTJOLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3/c1-13-16(19(20,21)12-25)23-24(14-8-4-2-5-9-14)17(13)22-18(26)27-15-10-6-3-7-11-15/h2-11,25H,12H2,1H3,(H,22,26).
What are the key properties of phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate has a molecular weight of 373.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 89215825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).