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

C20H18F3N3O4 — CID 117076660

IUPAC(3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2.C2HF3O2/c1-13-3-2-4-14(9-13)12-23-18(22)21-17-7-5-15(6-8-17)16-10-19-20-11-16;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,19,20)(H,21,22);(H,6,7)
InChIKeyIITOSIPQWRZFGX-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.77
Rot. Bonds4

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

(3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117076660) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117076660
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name(3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2.C2HF3O2/c1-13-3-2-4-14(9-13)12-23-18(22)21-17-7-5-15(6-8-17)16-10-19-20-11-16;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,19,20)(H,21,22);(H,6,7)
InChIKeyIITOSIPQWRZFGX-UHFFFAOYSA-N
XLogP4.77
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117076660) is (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is Cc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is IITOSIPQWRZFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C2HF3O2/c1-13-3-2-4-14(9-13)12-23-18(22)21-17-7-5-15(6-8-17)16-10-19-20-11-16;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-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
(3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 421.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).