4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

C16H19F3N6O — CID 67965782

IUPAC4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(N)cc1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H19F3N6O/c1-15(2,3)23-14(21-12-8-11(24-25-12)16(17,18)19)22-13(26)9-4-6-10(20)7-5-9/h4-8H,20H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyZYKSWVWUBZXSSB-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.01
Rot. Bonds2

About 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (PubChem CID 67965782) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
PubChem CID67965782
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(N)cc1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H19F3N6O/c1-15(2,3)23-14(21-12-8-11(24-25-12)16(17,18)19)22-13(26)9-4-6-10(20)7-5-9/h4-8H,20H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyZYKSWVWUBZXSSB-UHFFFAOYSA-N
XLogP3.01
TPSA108.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (CID 67965782) is 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(N)cc1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The InChIKey is ZYKSWVWUBZXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-15(2,3)23-14(21-12-8-11(24-25-12)16(17,18)19)22-13(26)9-4-6-10(20)7-5-9/h4-8H,20H2,1-3H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 368.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 67965782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).