2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

C20H18F3N3O4 — CID 117076397

IUPAC2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2.C2HF3O2/c22-18(23-11-10-14-4-2-1-3-5-14)21-17-8-6-15(7-9-17)16-12-19-20-13-16;3-2(4,5)1(6)7/h1-9,12-13H,10-11H2,(H,19,20)(H,21,22);(H,6,7)
InChIKeyLMJMIGJRVKFXTD-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.50
Rot. Bonds5

About 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117076397) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117076397
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2.C2HF3O2/c22-18(23-11-10-14-4-2-1-3-5-14)21-17-8-6-15(7-9-17)16-12-19-20-13-16;3-2(4,5)1(6)7/h1-9,12-13H,10-11H2,(H,19,20)(H,21,22);(H,6,7)
InChIKeyLMJMIGJRVKFXTD-UHFFFAOYSA-N
XLogP4.50
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117076397) is 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2cn[nH]c2)cc1)OCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LMJMIGJRVKFXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C2HF3O2/c22-18(23-11-10-14-4-2-1-3-5-14)21-17-8-6-15(7-9-17)16-12-19-20-13-16;3-2(4,5)1(6)7/h1-9,12-13H,10-11H2,(H,19,20)(H,21,22);(H,6,7).
What are the key properties of 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 421.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).