(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

C19H13F6N3O2 — CID 155258550

IUPAC(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C\c1ccco1
InChIInChI=1S/C19H13F6N3O2/c1-11-15(26-17(29)7-5-13-3-2-8-30-13)10-28(27-11)16-6-4-12(18(20,21)22)9-14(16)19(23,24)25/h2-10H,1H3,(H,26,29)/b7-5-
InChIKeyAWTFAHIIAOVNFW-ALCCZGGFSA-N
MW429.32 g/mol
LogP5.46
Rot. Bonds4

About (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 155258550) has the molecular formula C19H13F6N3O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID155258550
Molecular FormulaC19H13F6N3O2
Molecular Weight429.32 g/mol
Exact Mass429.09
IUPAC Name(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C\c1ccco1
InChIInChI=1S/C19H13F6N3O2/c1-11-15(26-17(29)7-5-13-3-2-8-30-13)10-28(27-11)16-6-4-12(18(20,21)22)9-14(16)19(23,24)25/h2-10H,1H3,(H,26,29)/b7-5-
InChIKeyAWTFAHIIAOVNFW-ALCCZGGFSA-N
XLogP5.46
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 159699398
3-(furan-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 1280315
N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
CID 158913193
3-(furan-2-yl)-N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 72687765
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1489531
(E)-N-(5-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2683689
N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 71879000
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
(E)-N-(5-bromo-4-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 103274604
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
3-(furan-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4799293
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7406865

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 155258550) is (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1nn(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C\c1ccco1.
What is the InChIKey of (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is AWTFAHIIAOVNFW-ALCCZGGFSA-N. The full InChI is InChI=1S/C19H13F6N3O2/c1-11-15(26-17(29)7-5-13-3-2-8-30-13)10-28(27-11)16-6-4-12(18(20,21)22)9-14(16)19(23,24)25/h2-10H,1H3,(H,26,29)/b7-5-.
What are the key properties of (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 429.32 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 155258550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).