N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C27H31N5O2 — CID 46473758

IUPACN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCCCc2cn(-c3ccccc3)nc2C)c2ccccc2c1=O
InChIInChI=1S/C27H31N5O2/c1-3-4-10-18-31-27(34)24-16-9-8-15-23(24)25(30-31)26(33)28-17-11-12-21-19-32(29-20(21)2)22-13-6-5-7-14-22/h5-9,13-16,19H,3-4,10-12,17-18H2,1-2H3,(H,28,33)
InChIKeyFYHPOWQASNABDV-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.44
Rot. Bonds10

About N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 46473758) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID46473758
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCCCc2cn(-c3ccccc3)nc2C)c2ccccc2c1=O
InChIInChI=1S/C27H31N5O2/c1-3-4-10-18-31-27(34)24-16-9-8-15-23(24)25(30-31)26(33)28-17-11-12-21-19-32(29-20(21)2)22-13-6-5-7-14-22/h5-9,13-16,19H,3-4,10-12,17-18H2,1-2H3,(H,28,33)
InChIKeyFYHPOWQASNABDV-UHFFFAOYSA-N
XLogP4.44
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1H-pyrrole-3-carboxamide
CID 122131967
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
3,6-dichloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-2-carboxamide
CID 46473562
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-propan-2-ylsulfonylbenzamide
CID 55933539
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-3-carboxamide
CID 46426573
ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
CID 124734868
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 46473758) is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)NCCCc2cn(-c3ccccc3)nc2C)c2ccccc2c1=O.
What is the InChIKey of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is FYHPOWQASNABDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-3-4-10-18-31-27(34)24-16-9-8-15-23(24)25(30-31)26(33)28-17-11-12-21-19-32(29-20(21)2)22-13-6-5-7-14-22/h5-9,13-16,19H,3-4,10-12,17-18H2,1-2H3,(H,28,33).
What are the key properties of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 46473758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).