1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide

C20H24F4N4O3 — CID 17024077

IUPAC1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
SMILESCC(C)CNC(=O)c1c(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cnn1C
InChIInChI=1S/C20H24F4N4O3/c1-12(2)8-25-18(30)16-15(9-26-28(16)3)27-17(29)14-6-4-13(5-7-14)10-31-11-20(23,24)19(21)22/h4-7,9,12,19H,8,10-11H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGMYLGBKMXLKSKC-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.48
Rot. Bonds10

About 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide

1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide (PubChem CID 17024077) has the molecular formula C20H24F4N4O3 and a molecular weight of 444.43 g/mol. Its IUPAC name is 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
PubChem CID17024077
Molecular FormulaC20H24F4N4O3
Molecular Weight444.43 g/mol
Exact Mass444.18
IUPAC Name1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
SMILESCC(C)CNC(=O)c1c(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cnn1C
InChIInChI=1S/C20H24F4N4O3/c1-12(2)8-25-18(30)16-15(9-26-28(16)3)27-17(29)14-6-4-13(5-7-14)10-31-11-20(23,24)19(21)22/h4-7,9,12,19H,8,10-11H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGMYLGBKMXLKSKC-UHFFFAOYSA-N
XLogP3.48
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
dimethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalate
CID 3243666
methyl 2-[({[3-(aminocarbonyl)-1-ethyl-1H-pyrazol-4-yl]amino}carbonyl)amino]benzoate
CID 971834
1-Ethyl-N-isobutyl-4-({4-[(2,2,2-trifluoroethoxy)methyl]benzoyl}amino)-1H-pyrazole-3-carboxamide
CID 4776712
dimethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)terephthalate
CID 4575578
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1084320
12-Methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione
CID 122447240
12-Methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122447249
US20230286943, Example 14
CID 162362434
4-[(2,6-Difluorobenzoyl)amino]-1-ethyl-N-isobutyl-1H-pyrazole-3-carboxamide
CID 4865186
[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate
CID 45486103
methyl 4-({2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71807748

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide (CID 17024077) is 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide is CC(C)CNC(=O)c1c(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cnn1C.
What is the InChIKey of 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide?
The InChIKey is GMYLGBKMXLKSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N4O3/c1-12(2)8-25-18(30)16-15(9-26-28(16)3)27-17(29)14-6-4-13(5-7-14)10-31-11-20(23,24)19(21)22/h4-7,9,12,19H,8,10-11H2,1-3H3,(H,25,30)(H,27,29).
What are the key properties of 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide?
1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylpropyl)-4-[[4-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 17024077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).