N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

C18H18F3N7 — CID 142467949

IUPACN'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESCn1cc(N(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H18F3N7/c1-27-11-14(10-24-27)28(23)26-17(22)15-4-2-3-5-16(15)25-13-8-6-12(7-9-13)18(19,20)21/h2-11,25H,23H2,1H3,(H2,22,26)
InChIKeyBDOOTDVXQVOIJK-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.18
Rot. Bonds5

About N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (PubChem CID 142467949) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
PubChem CID142467949
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC NameN'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESCn1cc(N(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H18F3N7/c1-27-11-14(10-24-27)28(23)26-17(22)15-4-2-3-5-16(15)25-13-8-6-12(7-9-13)18(19,20)21/h2-11,25H,23H2,1H3,(H2,22,26)
InChIKeyBDOOTDVXQVOIJK-UHFFFAOYSA-N
XLogP3.18
TPSA97.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The IUPAC name of N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (CID 142467949) is N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The canonical SMILES for N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is Cn1cc(N(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The InChIKey is BDOOTDVXQVOIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7/c1-27-11-14(10-24-27)28(23)26-17(22)15-4-2-3-5-16(15)25-13-8-6-12(7-9-13)18(19,20)21/h2-11,25H,23H2,1H3,(H2,22,26).
What are the key properties of N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide has a molecular weight of 389.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is sourced from PubChem (CID 142467949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).