3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid

C20H14ClF3N4O3 — CID 175903068

IUPAC3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid
SMILESCc1c(NC(=O)C#Cc2ccc(Cl)cc2)n[nH]c1-c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13ClN4O.C2HF3O2/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13;3-2(4,5)1(6)7/h2-3,5-6,8-11H,1H3,(H2,21,22,23,24);(H,6,7)
InChIKeyZYBRCOZAKSOOIY-UHFFFAOYSA-N
MW450.80 g/mol
LogP4.06
Rot. Bonds2

About 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid

3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid (PubChem CID 175903068) has the molecular formula C20H14ClF3N4O3 and a molecular weight of 450.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid
PubChem CID175903068
Molecular FormulaC20H14ClF3N4O3
Molecular Weight450.80 g/mol
Exact Mass450.07
IUPAC Name3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid
SMILESCc1c(NC(=O)C#Cc2ccc(Cl)cc2)n[nH]c1-c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13ClN4O.C2HF3O2/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13;3-2(4,5)1(6)7/h2-3,5-6,8-11H,1H3,(H2,21,22,23,24);(H,6,7)
InChIKeyZYBRCOZAKSOOIY-UHFFFAOYSA-N
XLogP4.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid (CID 175903068) is 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid is Cc1c(NC(=O)C#Cc2ccc(Cl)cc2)n[nH]c1-c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZYBRCOZAKSOOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O.C2HF3O2/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13;3-2(4,5)1(6)7/h2-3,5-6,8-11H,1H3,(H2,21,22,23,24);(H,6,7).
What are the key properties of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid?
3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.80 g/mol, XLogP of 4.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).