2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

C21H20F3N3O4 — CID 117076400

IUPAC2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc(NC(=O)OCCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3O2.C2HF3O2/c1-14-18(13-20-22-14)16-7-9-17(10-8-16)21-19(23)24-12-11-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,23);(H,6,7)
InChIKeyGJZKUPPQJFZPTN-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.81
Rot. Bonds5

About 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117076400) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117076400
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc(NC(=O)OCCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3O2.C2HF3O2/c1-14-18(13-20-22-14)16-7-9-17(10-8-16)21-19(23)24-12-11-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,23);(H,6,7)
InChIKeyGJZKUPPQJFZPTN-UHFFFAOYSA-N
XLogP4.81
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.81
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-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117076400) is 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1ccc(NC(=O)OCCc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is GJZKUPPQJFZPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C2HF3O2/c1-14-18(13-20-22-14)16-7-9-17(10-8-16)21-19(23)24-12-11-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,23);(H,6,7).
What are the key properties of 2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
2-phenylethyl N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 435.40 g/mol, XLogP of 4.81, 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-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).