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

C20H18F3N3O5 — CID 117076609

IUPAC(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O3.C2HF3O2/c1-23-17-4-2-3-13(9-17)12-24-18(22)21-16-7-5-14(6-8-16)15-10-19-20-11-15;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,19,20)(H,21,22);(H,6,7)
InChIKeyFPKKPWFBPDHJSU-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.47
Rot. Bonds5

About (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117076609) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117076609
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O3.C2HF3O2/c1-23-17-4-2-3-13(9-17)12-24-18(22)21-16-7-5-14(6-8-16)15-10-19-20-11-15;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,19,20)(H,21,22);(H,6,7)
InChIKeyFPKKPWFBPDHJSU-UHFFFAOYSA-N
XLogP4.47
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117076609) is (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is COc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is FPKKPWFBPDHJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.C2HF3O2/c1-23-17-4-2-3-13(9-17)12-24-18(22)21-16-7-5-14(6-8-16)15-10-19-20-11-15;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,19,20)(H,21,22);(H,6,7).
What are the key properties of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 437.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).