tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate

C34H38ClN7O6 — CID 140960063

IUPACtert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C34H38ClN7O6/c1-22-30(42(45)46)32(38-41(22)20-23-10-12-25(47-5)13-11-23)37-29-18-24(36-19-27(29)31(43)26-8-6-7-9-28(26)35)21-39-14-16-40(17-15-39)33(44)48-34(2,3)4/h6-13,18-19H,14-17,20-21H2,1-5H3,(H,36,37,38)
InChIKeyUDUZVTZWQYLZCU-UHFFFAOYSA-N
MW676.17 g/mol
LogP6.23
Rot. Bonds10

About tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 140960063) has the molecular formula C34H38ClN7O6 and a molecular weight of 676.17 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID140960063
Molecular FormulaC34H38ClN7O6
Molecular Weight676.17 g/mol
Exact Mass675.26
IUPAC Nametert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C34H38ClN7O6/c1-22-30(42(45)46)32(38-41(22)20-23-10-12-25(47-5)13-11-23)37-29-18-24(36-19-27(29)31(43)26-8-6-7-9-28(26)35)21-39-14-16-40(17-15-39)33(44)48-34(2,3)4/h6-13,18-19H,14-17,20-21H2,1-5H3,(H,36,37,38)
InChIKeyUDUZVTZWQYLZCU-UHFFFAOYSA-N
XLogP6.23
TPSA144.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate (CID 140960063) is tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate is COc1ccc(Cn2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is UDUZVTZWQYLZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN7O6/c1-22-30(42(45)46)32(38-41(22)20-23-10-12-25(47-5)13-11-23)37-29-18-24(36-19-27(29)31(43)26-8-6-7-9-28(26)35)21-39-14-16-40(17-15-39)33(44)48-34(2,3)4/h6-13,18-19H,14-17,20-21H2,1-5H3,(H,36,37,38).
What are the key properties of tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 676.17 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-chlorobenzoyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 140960063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).