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

C21H24FN5O2 — CID 123442750

IUPACN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N/C(=N\C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)c(C)o1
InChIInChI=1S/C21H24FN5O2/c1-12-10-16(13(2)29-12)19(28)24-20(25-21(3,4)5)23-18-11-17(26-27-18)14-6-8-15(22)9-7-14/h6-11H,1-5H3,(H3,23,24,25,26,27,28)
InChIKeyTZTAENZBMVWECI-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.42
Rot. Bonds3

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

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 123442750) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID123442750
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N/C(=N\C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)c(C)o1
InChIInChI=1S/C21H24FN5O2/c1-12-10-16(13(2)29-12)19(28)24-20(25-21(3,4)5)23-18-11-17(26-27-18)14-6-8-15(22)9-7-14/h6-11H,1-5H3,(H3,23,24,25,26,27,28)
InChIKeyTZTAENZBMVWECI-UHFFFAOYSA-N
XLogP4.42
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide (CID 123442750) is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)N/C(=N\C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)c(C)o1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is TZTAENZBMVWECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12-10-16(13(2)29-12)19(28)24-20(25-21(3,4)5)23-18-11-17(26-27-18)14-6-8-15(22)9-7-14/h6-11H,1-5H3,(H3,23,24,25,26,27,28).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide?
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 123442750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).