(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide

C19H13FN4S — CID 883428

IUPAC(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=S
InChIInChI=1S/C19H13FN4S/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25)/b14-10-
InChIKeyCGNDHCIRBOTPJZ-UVTDQMKNSA-N
MW348.41 g/mol
LogP3.87
Rot. Bonds4

About (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide

(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (PubChem CID 883428) has the molecular formula C19H13FN4S and a molecular weight of 348.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
PubChem CID883428
Molecular FormulaC19H13FN4S
Molecular Weight348.41 g/mol
Exact Mass348.08
IUPAC Name(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=S
InChIInChI=1S/C19H13FN4S/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25)/b14-10-
InChIKeyCGNDHCIRBOTPJZ-UVTDQMKNSA-N
XLogP3.87
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (CID 883428) is (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=S.
What is the InChIKey of (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The InChIKey is CGNDHCIRBOTPJZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H13FN4S/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25)/b14-10-.
What are the key properties of (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide has a molecular weight of 348.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is sourced from PubChem (CID 883428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).