(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C30H32N6O — CID 39727327

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H32N6O/c1-23-19-27(11-12-28(23)35-17-15-34(2)16-18-35)32-29(37)13-10-26-22-36(21-24-7-4-3-5-8-24)33-30(26)25-9-6-14-31-20-25/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,32,37)/b13-10+
InChIKeyADKUHJQFVNEARJ-JLHYYAGUSA-N
MW492.63 g/mol
LogP4.71
Rot. Bonds7

About (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 39727327) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID39727327
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H32N6O/c1-23-19-27(11-12-28(23)35-17-15-34(2)16-18-35)32-29(37)13-10-26-22-36(21-24-7-4-3-5-8-24)33-30(26)25-9-6-14-31-20-25/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,32,37)/b13-10+
InChIKeyADKUHJQFVNEARJ-JLHYYAGUSA-N
XLogP4.71
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
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(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 24541591
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55962769
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
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CID 55785908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 60576653
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55965249
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CID 46530484

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 39727327) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1N1CCN(C)CC1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is ADKUHJQFVNEARJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H32N6O/c1-23-19-27(11-12-28(23)35-17-15-34(2)16-18-35)32-29(37)13-10-26-22-36(21-24-7-4-3-5-8-24)33-30(26)25-9-6-14-31-20-25/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,32,37)/b13-10+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 492.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 39727327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).