3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide

C19H16Cl2F3N5O — CID 163508759

IUPAC3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
SMILESCC1=C(N=C(NC(=O)c2cccc(Cl)c2)Nc2cccc(Cl)c2)NNC1C(F)(F)F
InChIInChI=1S/C19H16Cl2F3N5O/c1-10-15(19(22,23)24)28-29-16(10)26-18(25-14-7-3-6-13(21)9-14)27-17(30)11-4-2-5-12(20)8-11/h2-9,15,28-29H,1H3,(H2,25,26,27,30)
InChIKeyDAVZUOVGTAQZMJ-UHFFFAOYSA-N
MW458.27 g/mol
LogP4.46
Rot. Bonds3

About 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide

3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide (PubChem CID 163508759) has the molecular formula C19H16Cl2F3N5O and a molecular weight of 458.27 g/mol. Its IUPAC name is 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
PubChem CID163508759
Molecular FormulaC19H16Cl2F3N5O
Molecular Weight458.27 g/mol
Exact Mass457.07
IUPAC Name3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
SMILESCC1=C(N=C(NC(=O)c2cccc(Cl)c2)Nc2cccc(Cl)c2)NNC1C(F)(F)F
InChIInChI=1S/C19H16Cl2F3N5O/c1-10-15(19(22,23)24)28-29-16(10)26-18(25-14-7-3-6-13(21)9-14)27-17(30)11-4-2-5-12(20)8-11/h2-9,15,28-29H,1H3,(H2,25,26,27,30)
InChIKeyDAVZUOVGTAQZMJ-UHFFFAOYSA-N
XLogP4.46
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.46
H-Bond Donors ≤ 54
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

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

What is the IUPAC name of 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide (CID 163508759) is 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide is CC1=C(N=C(NC(=O)c2cccc(Cl)c2)Nc2cccc(Cl)c2)NNC1C(F)(F)F.
What is the InChIKey of 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide?
The InChIKey is DAVZUOVGTAQZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5O/c1-10-15(19(22,23)24)28-29-16(10)26-18(25-14-7-3-6-13(21)9-14)27-17(30)11-4-2-5-12(20)8-11/h2-9,15,28-29H,1H3,(H2,25,26,27,30).
What are the key properties of 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide?
3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide has a molecular weight of 458.27 g/mol, XLogP of 4.46, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 163508759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).