3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

C22H18Cl2F3N5O — CID 161000050

IUPAC3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESC=CCn1nc(C(F)(F)F)cc1N=C(NC(=O)c1cccc(Cl)c1)Nc1cc(C)cc(Cl)c1
InChIInChI=1S/C22H18Cl2F3N5O/c1-3-7-32-19(12-18(31-32)22(25,26)27)29-21(28-17-9-13(2)8-16(24)11-17)30-20(33)14-5-4-6-15(23)10-14/h3-6,8-12H,1,7H2,2H3,(H2,28,29,30,33)
InChIKeyTVTCMEGSQXHLDL-UHFFFAOYSA-N
MW496.32 g/mol
LogP6.23
Rot. Bonds5

About 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (PubChem CID 161000050) has the molecular formula C22H18Cl2F3N5O and a molecular weight of 496.32 g/mol. Its IUPAC name is 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
PubChem CID161000050
Molecular FormulaC22H18Cl2F3N5O
Molecular Weight496.32 g/mol
Exact Mass495.08
IUPAC Name3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESC=CCn1nc(C(F)(F)F)cc1N=C(NC(=O)c1cccc(Cl)c1)Nc1cc(C)cc(Cl)c1
InChIInChI=1S/C22H18Cl2F3N5O/c1-3-7-32-19(12-18(31-32)22(25,26)27)29-21(28-17-9-13(2)8-16(24)11-17)30-20(33)14-5-4-6-15(23)10-14/h3-6,8-12H,1,7H2,2H3,(H2,28,29,30,33)
InChIKeyTVTCMEGSQXHLDL-UHFFFAOYSA-N
XLogP6.23
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 137098324
3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
CID 163508759
N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 137141235
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
N-(3-chlorophenyl)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 843342
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
3-N-(3-chlorophenyl)-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050974
3-chloro-5-[(3-methylbenzoyl)amino]benzoic acid
CID 81362091
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-(2-ethyl-5-methylpyrazol-3-yl)benzamide
CID 45284642

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (CID 161000050) is 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is C=CCn1nc(C(F)(F)F)cc1N=C(NC(=O)c1cccc(Cl)c1)Nc1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The InChIKey is TVTCMEGSQXHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5O/c1-3-7-32-19(12-18(31-32)22(25,26)27)29-21(28-17-9-13(2)8-16(24)11-17)30-20(33)14-5-4-6-15(23)10-14/h3-6,8-12H,1,7H2,2H3,(H2,28,29,30,33).
What are the key properties of 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide has a molecular weight of 496.32 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(3-chloro-5-methylphenyl)-N'-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 161000050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).