N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

C27H33N5O5 — CID 42740783

IUPACN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C27H33N5O5/c1-17(2)30(26(34)19-9-8-18(3)22(14-19)32(35)36)16-25(33)28-24-15-23(27(4,5)6)29-31(24)20-10-12-21(37-7)13-11-20/h8-15,17H,16H2,1-7H3,(H,28,33)
InChIKeyAQKUKHUIXANBIO-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.88
Rot. Bonds8

About N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (PubChem CID 42740783) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
PubChem CID42740783
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC NameN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C27H33N5O5/c1-17(2)30(26(34)19-9-8-18(3)22(14-19)32(35)36)16-25(33)28-24-15-23(27(4,5)6)29-31(24)20-10-12-21(37-7)13-11-20/h8-15,17H,16H2,1-7H3,(H,28,33)
InChIKeyAQKUKHUIXANBIO-UHFFFAOYSA-N
XLogP4.88
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (CID 42740783) is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is AQKUKHUIXANBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(2)30(26(34)19-9-8-18(3)22(14-19)32(35)36)16-25(33)28-24-15-23(27(4,5)6)29-31(24)20-10-12-21(37-7)13-11-20/h8-15,17H,16H2,1-7H3,(H,28,33).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 507.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42740783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).