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

C19H16F3N3O4 — CID 117075803

IUPACbenzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N3O2.C2HF3O2/c21-17(22-12-13-4-2-1-3-5-13)20-16-8-6-14(7-9-16)15-10-18-19-11-15;3-2(4,5)1(6)7/h1-11H,12H2,(H,18,19)(H,20,21);(H,6,7)
InChIKeyAHJQUURNQYCJNT-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.46
Rot. Bonds4

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

benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117075803) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117075803
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Namebenzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N3O2.C2HF3O2/c21-17(22-12-13-4-2-1-3-5-13)20-16-8-6-14(7-9-16)15-10-18-19-11-15;3-2(4,5)1(6)7/h1-11H,12H2,(H,18,19)(H,20,21);(H,6,7)
InChIKeyAHJQUURNQYCJNT-UHFFFAOYSA-N
XLogP4.46
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117075803) is benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is AHJQUURNQYCJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.C2HF3O2/c21-17(22-12-13-4-2-1-3-5-13)20-16-8-6-14(7-9-16)15-10-18-19-11-15;3-2(4,5)1(6)7/h1-11H,12H2,(H,18,19)(H,20,21);(H,6,7).
What are the key properties of benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 407.35 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).