N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide

C19H14F3N5O2 — CID 177250906

IUPACN-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccc(N)cc1
InChIInChI=1S/C19H14F3N5O2/c1-27-16(11-2-6-13(24)7-3-11)15(10-23)17(26-27)25-18(28)12-4-8-14(9-5-12)29-19(20,21)22/h2-9H,24H2,1H3,(H,25,26,28)
InChIKeySDPWHSPOWMQLNH-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.69
Rot. Bonds4

About N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide

N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 177250906) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID177250906
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC NameN-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccc(N)cc1
InChIInChI=1S/C19H14F3N5O2/c1-27-16(11-2-6-13(24)7-3-11)15(10-23)17(26-27)25-18(28)12-4-8-14(9-5-12)29-19(20,21)22/h2-9H,24H2,1H3,(H,25,26,28)
InChIKeySDPWHSPOWMQLNH-UHFFFAOYSA-N
XLogP3.69
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-pyridinyl)-4-(trifluoromethoxy)benzamide
CID 116628390
N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 156901622
1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide
CID 135345807
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
CID 176898787
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 75396439
N-[1-[4-(3-amino-5-cyano-2-pyridinyl)phenyl]cyclopropyl]-4-(trifluoromethoxy)benzamide
CID 155315729

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide (CID 177250906) is N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide is Cn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccc(N)cc1.
What is the InChIKey of N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SDPWHSPOWMQLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c1-27-16(11-2-6-13(24)7-3-11)15(10-23)17(26-27)25-18(28)12-4-8-14(9-5-12)29-19(20,21)22/h2-9H,24H2,1H3,(H,25,26,28).
What are the key properties of N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide?
N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 401.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 177250906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).