1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide

C14H17F7N4O2 — CID 19402598

IUPAC1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C14H17F7N4O2/c1-4-25-6-8(9(24-25)10(26)22-5-7(2)3)23-11(27)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyGKMQKYFDPWXYLE-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.06
Rot. Bonds7

About 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide

1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 19402598) has the molecular formula C14H17F7N4O2 and a molecular weight of 406.30 g/mol. Its IUPAC name is 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID19402598
Molecular FormulaC14H17F7N4O2
Molecular Weight406.30 g/mol
Exact Mass406.12
IUPAC Name1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C14H17F7N4O2/c1-4-25-6-8(9(24-25)10(26)22-5-7(2)3)23-11(27)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyGKMQKYFDPWXYLE-UHFFFAOYSA-N
XLogP3.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-propylpyrazole-3-carboxamide
CID 19398463
4-(butylcarbamoylamino)-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19448031
1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402613
4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19525036
1-ethyl-4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19514654
4-bromo-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19267324
4-[[2-(1-adamantyl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402498
1-ethyl-N-(2-methylpropyl)-4-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-3-carboxamide
CID 19402547
1-ethyl-N-(2-methylpropyl)-4-[3-(5-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19570015
4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19526247
4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402564
4-[(3-chlorophenyl)carbamoylamino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19448033

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 19402598) is 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)NCC(C)C)n1.
What is the InChIKey of 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is GKMQKYFDPWXYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F7N4O2/c1-4-25-6-8(9(24-25)10(26)22-5-7(2)3)23-11(27)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide?
1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 406.30 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19402598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).