N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C20H21ClN6O3 — CID 26832262

IUPACN'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1Cl
InChIInChI=1S/C20H21ClN6O3/c1-3-4-11-27-18(21)13(12(2)26-27)9-10-16(28)22-25-20(30)17-14-7-5-6-8-15(14)19(29)24-23-17/h5-10H,3-4,11H2,1-2H3,(H,22,28)(H,24,29)(H,25,30)/b10-9+
InChIKeyGWRIQISXZPBTHR-MDZDMXLPSA-N
MW428.88 g/mol
LogP2.36
Rot. Bonds6

About N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 26832262) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID26832262
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC NameN'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1Cl
InChIInChI=1S/C20H21ClN6O3/c1-3-4-11-27-18(21)13(12(2)26-27)9-10-16(28)22-25-20(30)17-14-7-5-6-8-15(14)19(29)24-23-17/h5-10H,3-4,11H2,1-2H3,(H,22,28)(H,24,29)(H,25,30)/b10-9+
InChIKeyGWRIQISXZPBTHR-MDZDMXLPSA-N
XLogP2.36
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

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3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
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(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
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[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 26832262) is N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is CCCCn1nc(C)c(/C=C/C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1Cl.
What is the InChIKey of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is GWRIQISXZPBTHR-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-3-4-11-27-18(21)13(12(2)26-27)9-10-16(28)22-25-20(30)17-14-7-5-6-8-15(14)19(29)24-23-17/h5-10H,3-4,11H2,1-2H3,(H,22,28)(H,24,29)(H,25,30)/b10-9+.
What are the key properties of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 428.88 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 26832262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).