N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide

C18H22F3N5O — CID 123710263

IUPACN-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
SMILESCC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C18H22F3N5O/c1-11(2)16(17(27)25-13(4)14(7-22)8-23)12(3)15-9-24-26(10-15)6-5-18(19,20)21/h7,9-11H,5-6,22H2,1-4H3/b14-7?,16-12?,25-13+
InChIKeyNCKFRGBCIRMXGC-SYVQLGEJSA-N
MW381.40 g/mol
LogP3.62
Rot. Bonds6

About N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide

N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide (PubChem CID 123710263) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide.

Molecular Properties

Compound NameN-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
PubChem CID123710263
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC NameN-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
SMILESCC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C18H22F3N5O/c1-11(2)16(17(27)25-13(4)14(7-22)8-23)12(3)15-9-24-26(10-15)6-5-18(19,20)21/h7,9-11H,5-6,22H2,1-4H3/b14-7?,16-12?,25-13+
InChIKeyNCKFRGBCIRMXGC-SYVQLGEJSA-N
XLogP3.62
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
The IUPAC name of N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide (CID 123710263) is N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide.
What is the SMILES notation for N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
The canonical SMILES for N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide is CC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(CCC(F)(F)F)c1.
What is the InChIKey of N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
The InChIKey is NCKFRGBCIRMXGC-SYVQLGEJSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-11(2)16(17(27)25-13(4)14(7-22)8-23)12(3)15-9-24-26(10-15)6-5-18(19,20)21/h7,9-11H,5-6,22H2,1-4H3/b14-7?,16-12?,25-13+.
What are the key properties of N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide has a molecular weight of 381.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide is sourced from PubChem (CID 123710263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).