butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C23H23Cl2N5O4 — CID 50907542

IUPACbutyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O4/c1-4-5-9-34-23(33)17-12-18(30(29-17)20-16(25)7-6-8-27-20)22(32)28-19-13(2)10-14(24)11-15(19)21(31)26-3/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,31)(H,28,32)
InChIKeyHXVUTXJNBGMNNI-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.45
Rot. Bonds8

About butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907542) has the molecular formula C23H23Cl2N5O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907542
Molecular FormulaC23H23Cl2N5O4
Molecular Weight504.37 g/mol
Exact Mass503.11
IUPAC Namebutyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O4/c1-4-5-9-34-23(33)17-12-18(30(29-17)20-16(25)7-6-8-27-20)22(32)28-19-13(2)10-14(24)11-15(19)21(31)26-3/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,31)(H,28,32)
InChIKeyHXVUTXJNBGMNNI-UHFFFAOYSA-N
XLogP4.45
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907542) is butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CCCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1.
What is the InChIKey of butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is HXVUTXJNBGMNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4/c1-4-5-9-34-23(33)17-12-18(30(29-17)20-16(25)7-6-8-27-20)22(32)28-19-13(2)10-14(24)11-15(19)21(31)26-3/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,31)(H,28,32).
What are the key properties of butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 504.37 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).