(4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one

C26H34N4O4 — CID 98057676

IUPAC(4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one
SMILESCCCCCN1N=C(C)[C@@H](C(=O)c2ccc(C(=O)[C@H]3C(=O)N(CCCCC)N=C3C)cc2)C1=O
InChIInChI=1S/C26H34N4O4/c1-5-7-9-15-29-25(33)21(17(3)27-29)23(31)19-11-13-20(14-12-19)24(32)22-18(4)28-30(26(22)34)16-10-8-6-2/h11-14,21-22H,5-10,15-16H2,1-4H3/t21-,22-/m0/s1
InChIKeyCNQMTXVWJLZNIF-VXKWHMMOSA-N
MW466.58 g/mol
LogP4.10
Rot. Bonds12

About (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one

(4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one (PubChem CID 98057676) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one
PubChem CID98057676
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one
SMILESCCCCCN1N=C(C)[C@@H](C(=O)c2ccc(C(=O)[C@H]3C(=O)N(CCCCC)N=C3C)cc2)C1=O
InChIInChI=1S/C26H34N4O4/c1-5-7-9-15-29-25(33)21(17(3)27-29)23(31)19-11-13-20(14-12-19)24(32)22-18(4)28-30(26(22)34)16-10-8-6-2/h11-14,21-22H,5-10,15-16H2,1-4H3/t21-,22-/m0/s1
InChIKeyCNQMTXVWJLZNIF-VXKWHMMOSA-N
XLogP4.10
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one (CID 98057676) is (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one is CCCCCN1N=C(C)[C@@H](C(=O)c2ccc(C(=O)[C@H]3C(=O)N(CCCCC)N=C3C)cc2)C1=O.
What is the InChIKey of (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one?
The InChIKey is CNQMTXVWJLZNIF-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-5-7-9-15-29-25(33)21(17(3)27-29)23(31)19-11-13-20(14-12-19)24(32)22-18(4)28-30(26(22)34)16-10-8-6-2/h11-14,21-22H,5-10,15-16H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one?
(4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one has a molecular weight of 466.58 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-[4-[(4S)-3-methyl-5-oxo-1-pentyl-4H-pyrazole-4-carbonyl]benzoyl]-2-pentyl-4H-pyrazol-3-one is sourced from PubChem (CID 98057676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).