(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide

C21H20F3N5O2 — CID 134334995

IUPAC(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1[nH]nc2c1C(c1cc(/C=C/C(N)=O)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIInChI=1S/C21H20F3N5O2/c1-10(2)20(15(9-25)18(27)31-19-17(20)11(3)28-29-19)13-6-12(4-5-16(26)30)7-14(8-13)21(22,23)24/h4-8,10H,27H2,1-3H3,(H2,26,30)(H,28,29)/b5-4+
InChIKeyUIGIQKZHAXQYNC-SNAWJCMRSA-N
MW431.42 g/mol
LogP3.26
Rot. Bonds4

About (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 134334995) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID134334995
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1[nH]nc2c1C(c1cc(/C=C/C(N)=O)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIInChI=1S/C21H20F3N5O2/c1-10(2)20(15(9-25)18(27)31-19-17(20)11(3)28-29-19)13-6-12(4-5-16(26)30)7-14(8-13)21(22,23)24/h4-8,10H,27H2,1-3H3,(H2,26,30)(H,28,29)/b5-4+
InChIKeyUIGIQKZHAXQYNC-SNAWJCMRSA-N
XLogP3.26
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 134334995) is (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide is Cc1[nH]nc2c1C(c1cc(/C=C/C(N)=O)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2.
What is the InChIKey of (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UIGIQKZHAXQYNC-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-10(2)20(15(9-25)18(27)31-19-17(20)11(3)28-29-19)13-6-12(4-5-16(26)30)7-14(8-13)21(22,23)24/h4-8,10H,27H2,1-3H3,(H2,26,30)(H,28,29)/b5-4+.
What are the key properties of (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 431.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 134334995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).