2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

C21H16Cl3F4N5O — CID 147972335

IUPAC2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESCCn1nc(C(F)(F)F)c(C)c1N=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C21H16Cl3F4N5O/c1-3-33-18(10(2)17(32-33)21(26,27)28)30-20(29-14-7-12(23)6-13(25)9-14)31-19(34)15-5-4-11(22)8-16(15)24/h4-9H,3H2,1-2H3,(H2,29,30,31,34)
InChIKeyIROZCNXWZZNJGJ-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.86
Rot. Bonds4

About 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (PubChem CID 147972335) has the molecular formula C21H16Cl3F4N5O and a molecular weight of 536.74 g/mol. Its IUPAC name is 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
PubChem CID147972335
Molecular FormulaC21H16Cl3F4N5O
Molecular Weight536.74 g/mol
Exact Mass535.04
IUPAC Name2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESCCn1nc(C(F)(F)F)c(C)c1N=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C21H16Cl3F4N5O/c1-3-33-18(10(2)17(32-33)21(26,27)28)30-20(29-14-7-12(23)6-13(25)9-14)31-19(34)15-5-4-11(22)8-16(15)24/h4-9H,3H2,1-2H3,(H2,29,30,31,34)
InChIKeyIROZCNXWZZNJGJ-UHFFFAOYSA-N
XLogP6.86
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.86
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'}

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Related Compounds

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Parimifasor
CID 135565102

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (CID 147972335) is 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is CCn1nc(C(F)(F)F)c(C)c1N=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The InChIKey is IROZCNXWZZNJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F4N5O/c1-3-33-18(10(2)17(32-33)21(26,27)28)30-20(29-14-7-12(23)6-13(25)9-14)31-19(34)15-5-4-11(22)8-16(15)24/h4-9H,3H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide has a molecular weight of 536.74 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 147972335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).