N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide

C22H24FN5O2 — CID 123394597

IUPACN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIInChI=1S/C22H24FN5O2/c1-22(2,3)26-21(25-20(29)15-7-11-17(30-4)12-8-15)24-19-13-18(27-28-19)14-5-9-16(23)10-6-14/h5-13H,1-4H3,(H3,24,25,26,27,28,29)
InChIKeyUHVBJLINZADGCY-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.22
Rot. Bonds4

About N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide (PubChem CID 123394597) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
PubChem CID123394597
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIInChI=1S/C22H24FN5O2/c1-22(2,3)26-21(25-20(29)15-7-11-17(30-4)12-8-15)24-19-13-18(27-28-19)14-5-9-16(23)10-6-14/h5-13H,1-4H3,(H3,24,25,26,27,28,29)
InChIKeyUHVBJLINZADGCY-UHFFFAOYSA-N
XLogP4.22
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.22
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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Related Compounds

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
CID 123659398
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 67960645
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-2-oxopropanamide
CID 110478313
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 72944195
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide (CID 123394597) is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=N/C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide?
The InChIKey is UHVBJLINZADGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-22(2,3)26-21(25-20(29)15-7-11-17(30-4)12-8-15)24-19-13-18(27-28-19)14-5-9-16(23)10-6-14/h5-13H,1-4H3,(H3,24,25,26,27,28,29).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide?
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide has a molecular weight of 409.47 g/mol, XLogP of 4.22, 4 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]-4-methoxybenzamide is sourced from PubChem (CID 123394597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).