(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide

C21H25ClN6O2 — CID 46554579

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NNc2nc3ccccc3c(=O)n2CC)c1Cl
InChIInChI=1S/C21H25ClN6O2/c1-4-6-13-28-19(22)15(14(3)26-28)11-12-18(29)24-25-21-23-17-10-8-7-9-16(17)20(30)27(21)5-2/h7-12H,4-6,13H2,1-3H3,(H,23,25)(H,24,29)/b12-11+
InChIKeyQAWFLWVRSMDTGR-VAWYXSNFSA-N
MW428.92 g/mol
LogP3.53
Rot. Bonds8

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide (PubChem CID 46554579) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide
PubChem CID46554579
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NNc2nc3ccccc3c(=O)n2CC)c1Cl
InChIInChI=1S/C21H25ClN6O2/c1-4-6-13-28-19(22)15(14(3)26-28)11-12-18(29)24-25-21-23-17-10-8-7-9-16(17)20(30)27(21)5-2/h7-12H,4-6,13H2,1-3H3,(H,23,25)(H,24,29)/b12-11+
InChIKeyQAWFLWVRSMDTGR-VAWYXSNFSA-N
XLogP3.53
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide (CID 46554579) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide is CCCCn1nc(C)c(/C=C/C(=O)NNc2nc3ccccc3c(=O)n2CC)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide?
The InChIKey is QAWFLWVRSMDTGR-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-4-6-13-28-19(22)15(14(3)26-28)11-12-18(29)24-25-21-23-17-10-8-7-9-16(17)20(30)27(21)5-2/h7-12H,4-6,13H2,1-3H3,(H,23,25)(H,24,29)/b12-11+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide has a molecular weight of 428.92 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)prop-2-enehydrazide is sourced from PubChem (CID 46554579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).