[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate

C30H29N5O7 — CID 3372271

IUPAC[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C30H29N5O7/c1-18(20-15-16-24(25(17-20)41-5)42-30(39)22-13-9-10-14-23(22)40-4)32-33-28(37)27(36)31-26-19(2)34(3)35(29(26)38)21-11-7-6-8-12-21/h6-17H,1-5H3,(H,31,36)(H,33,37)
InChIKeyARKNTRPKXFWGMF-UHFFFAOYSA-N
MW571.59 g/mol
LogP3.20
Rot. Bonds8

About [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate

[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 3372271) has the molecular formula C30H29N5O7 and a molecular weight of 571.59 g/mol. Its IUPAC name is [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate
PubChem CID3372271
Molecular FormulaC30H29N5O7
Molecular Weight571.59 g/mol
Exact Mass571.21
IUPAC Name[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C30H29N5O7/c1-18(20-15-16-24(25(17-20)41-5)42-30(39)22-13-9-10-14-23(22)40-4)32-33-28(37)27(36)31-26-19(2)34(3)35(29(26)38)21-11-7-6-8-12-21/h6-17H,1-5H3,(H,31,36)(H,33,37)
InChIKeyARKNTRPKXFWGMF-UHFFFAOYSA-N
XLogP3.20
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 3372271) is [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate?
The InChIKey is ARKNTRPKXFWGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O7/c1-18(20-15-16-24(25(17-20)41-5)42-30(39)22-13-9-10-14-23(22)40-4)32-33-28(37)27(36)31-26-19(2)34(3)35(29(26)38)21-11-7-6-8-12-21/h6-17H,1-5H3,(H,31,36)(H,33,37).
What are the key properties of [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate?
[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 571.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 3372271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).