N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide

C20H24ClN7O — CID 123356127

IUPACN-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/C(=N\C(C)(C)C)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n(C)n1
InChIInChI=1S/C20H24ClN7O/c1-12-10-16(28(5)27-12)18(29)23-19(24-20(2,3)4)22-17-11-15(25-26-17)13-6-8-14(21)9-7-13/h6-11H,1-5H3,(H3,22,23,24,25,26,29)
InChIKeyJQCCRQSZJSGWFI-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.77
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide

N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 123356127) has the molecular formula C20H24ClN7O and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID123356127
Molecular FormulaC20H24ClN7O
Molecular Weight413.91 g/mol
Exact Mass413.17
IUPAC NameN-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/C(=N\C(C)(C)C)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n(C)n1
InChIInChI=1S/C20H24ClN7O/c1-12-10-16(28(5)27-12)18(29)23-19(24-20(2,3)4)22-17-11-15(25-26-17)13-6-8-14(21)9-7-13/h6-11H,1-5H3,(H3,22,23,24,25,26,29)
InChIKeyJQCCRQSZJSGWFI-UHFFFAOYSA-N
XLogP3.77
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide (CID 123356127) is N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N/C(=N\C(C)(C)C)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n(C)n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is JQCCRQSZJSGWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O/c1-12-10-16(28(5)27-12)18(29)23-19(24-20(2,3)4)22-17-11-15(25-26-17)13-6-8-14(21)9-7-13/h6-11H,1-5H3,(H3,22,23,24,25,26,29).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 123356127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).