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

C19H15ClF3N3O4 — CID 117076661

IUPAC(3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14ClN3O2.C2HF3O2/c18-15-3-1-2-12(8-15)11-23-17(22)21-16-6-4-13(5-7-16)14-9-19-20-10-14;3-2(4,5)1(6)7/h1-10H,11H2,(H,19,20)(H,21,22);(H,6,7)
InChIKeyGFMAJBANAZXMSF-UHFFFAOYSA-N
MW441.79 g/mol
LogP5.11
Rot. Bonds4

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

(3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117076661) has the molecular formula C19H15ClF3N3O4 and a molecular weight of 441.79 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117076661
Molecular FormulaC19H15ClF3N3O4
Molecular Weight441.79 g/mol
Exact Mass441.07
IUPAC Name(3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14ClN3O2.C2HF3O2/c18-15-3-1-2-12(8-15)11-23-17(22)21-16-6-4-13(5-7-16)14-9-19-20-10-14;3-2(4,5)1(6)7/h1-10H,11H2,(H,19,20)(H,21,22);(H,6,7)
InChIKeyGFMAJBANAZXMSF-UHFFFAOYSA-N
XLogP5.11
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117076661) is (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is GFMAJBANAZXMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2.C2HF3O2/c18-15-3-1-2-12(8-15)11-23-17(22)21-16-6-4-13(5-7-16)14-9-19-20-10-14;3-2(4,5)1(6)7/h1-10H,11H2,(H,19,20)(H,21,22);(H,6,7).
What are the key properties of (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
(3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 441.79 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).