1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide

C22H23ClN4O2 — CID 2450372

IUPAC1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-16-20(21(23)27(25-16)15-17-5-3-2-4-6-17)22(28)24-18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10H,11-15H2,1H3,(H,24,28)
InChIKeyBTYGGEQMCRDLGC-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.98
Rot. Bonds5

About 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide (PubChem CID 2450372) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide
PubChem CID2450372
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-16-20(21(23)27(25-16)15-17-5-3-2-4-6-17)22(28)24-18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10H,11-15H2,1H3,(H,24,28)
InChIKeyBTYGGEQMCRDLGC-UHFFFAOYSA-N
XLogP3.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide (CID 2450372) is 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide?
The InChIKey is BTYGGEQMCRDLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-16-20(21(23)27(25-16)15-17-5-3-2-4-6-17)22(28)24-18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10H,11-15H2,1H3,(H,24,28).
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2450372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).