(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C22H27N5O — CID 55727022

IUPAC(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)n(C(C)(C)C)n1
InChIInChI=1S/C22H27N5O/c1-15-14-20(27(24-15)22(4,5)6)23-21(28)13-12-19-16(2)25-26(17(19)3)18-10-8-7-9-11-18/h7-14H,1-6H3,(H,23,28)/b13-12+
InChIKeyCRLKPVCNWNXRGQ-OUKQBFOZSA-N
MW377.49 g/mol
LogP4.40
Rot. Bonds4

About (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55727022) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID55727022
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)n(C(C)(C)C)n1
InChIInChI=1S/C22H27N5O/c1-15-14-20(27(24-15)22(4,5)6)23-21(28)13-12-19-16(2)25-26(17(19)3)18-10-8-7-9-11-18/h7-14H,1-6H3,(H,23,28)/b13-12+
InChIKeyCRLKPVCNWNXRGQ-OUKQBFOZSA-N
XLogP4.40
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 55727209
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide
CID 94145652
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 55727022) is (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)n(C(C)(C)C)n1.
What is the InChIKey of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CRLKPVCNWNXRGQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-14-20(27(24-15)22(4,5)6)23-21(28)13-12-19-16(2)25-26(17(19)3)18-10-8-7-9-11-18/h7-14H,1-6H3,(H,23,28)/b13-12+.
What are the key properties of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55727022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).