N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C23H22F5N5O2 — CID 57382734

IUPACN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCCOCCC/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C23H22F5N5O2/c1-2-35-9-3-8-29-22(31-21(34)14-4-6-16(7-5-14)23(26,27)28)30-20-13-19(32-33-20)15-10-17(24)12-18(25)11-15/h4-7,10-13H,2-3,8-9H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyMGZADBDXJRGXDX-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.00
Rot. Bonds8

About N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 57382734) has the molecular formula C23H22F5N5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID57382734
Molecular FormulaC23H22F5N5O2
Molecular Weight495.45 g/mol
Exact Mass495.17
IUPAC NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCCOCCC/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C23H22F5N5O2/c1-2-35-9-3-8-29-22(31-21(34)14-4-6-16(7-5-14)23(26,27)28)30-20-13-19(32-33-20)15-10-17(24)12-18(25)11-15/h4-7,10-13H,2-3,8-9H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyMGZADBDXJRGXDX-UHFFFAOYSA-N
XLogP5.00
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenylacetamidoaminopyrazole deriv. 39
CID 6538741
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
2,4-difluoro-N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]benzamide
CID 671564
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 11246786
2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11508531
2-(3,5-Difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11603072
2-(2,5-difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 11667761
4-(5-Methyl-1H-pyrazol-3-ylamino)-2-[2-oxo-2-(4-trifluoromethylphenyl)ethyl]-2H-phthalazin-1-one
CID 21106491
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 135753057
N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 135753074

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 57382734) is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is CCOCCC/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1.
What is the InChIKey of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MGZADBDXJRGXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O2/c1-2-35-9-3-8-29-22(31-21(34)14-4-6-16(7-5-14)23(26,27)28)30-20-13-19(32-33-20)15-10-17(24)12-18(25)11-15/h4-7,10-13H,2-3,8-9H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 495.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(3-ethoxypropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57382734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).