(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C18H18BrFN6O — CID 86957582

IUPAC(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCC(C)n1cnnc1CNC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C18H18BrFN6O/c1-12(2)25-11-22-24-17(25)9-21-18(27)6-4-13-3-5-16(15(20)7-13)26-10-14(19)8-23-26/h3-8,10-12H,9H2,1-2H3,(H,21,27)/b6-4+
InChIKeyBNFTXSZFOXCBPR-GQCTYLIASA-N
MW433.29 g/mol
LogP3.28
Rot. Bonds6

About (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 86957582) has the molecular formula C18H18BrFN6O and a molecular weight of 433.29 g/mol. Its IUPAC name is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID86957582
Molecular FormulaC18H18BrFN6O
Molecular Weight433.29 g/mol
Exact Mass432.07
IUPAC Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCC(C)n1cnnc1CNC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C18H18BrFN6O/c1-12(2)25-11-22-24-17(25)9-21-18(27)6-4-13-3-5-16(15(20)7-13)26-10-14(19)8-23-26/h3-8,10-12H,9H2,1-2H3,(H,21,27)/b6-4+
InChIKeyBNFTXSZFOXCBPR-GQCTYLIASA-N
XLogP3.28
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
CID 86954051
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
CID 86953960
methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
CID 86954174
5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
CID 86954180
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
CID 86957386
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19295855
2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 122146777

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 86957582) is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is CC(C)n1cnnc1CNC(=O)/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is BNFTXSZFOXCBPR-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18BrFN6O/c1-12(2)25-11-22-24-17(25)9-21-18(27)6-4-13-3-5-16(15(20)7-13)26-10-14(19)8-23-26/h3-8,10-12H,9H2,1-2H3,(H,21,27)/b6-4+.
What are the key properties of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 433.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 86957582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).