(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C18H22FN3O — CID 8005296

IUPAC(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC(C)(C)C
InChIInChI=1S/C18H22FN3O/c1-12-16(10-11-17(23)20-18(3,4)5)13(2)22(21-12)15-8-6-14(19)7-9-15/h6-11H,1-5H3,(H,20,23)/b11-10+
InChIKeySEQDZOCCHJWOOU-ZHACJKMWSA-N
MW315.39 g/mol
LogP3.56
Rot. Bonds3

About (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 8005296) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID8005296
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC(C)(C)C
InChIInChI=1S/C18H22FN3O/c1-12-16(10-11-17(23)20-18(3,4)5)13(2)22(21-12)15-8-6-14(19)7-9-15/h6-11H,1-5H3,(H,20,23)/b11-10+
InChIKeySEQDZOCCHJWOOU-ZHACJKMWSA-N
XLogP3.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 8005296) is (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is SEQDZOCCHJWOOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12-16(10-11-17(23)20-18(3,4)5)13(2)22(21-12)15-8-6-14(19)7-9-15/h6-11H,1-5H3,(H,20,23)/b11-10+.
What are the key properties of (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 315.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 8005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).