3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide

C16H26F3N5O2 — CID 72694796

IUPAC3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide
SMILESCCC(CC)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H26F3N5O2/c1-5-10(6-2)7-13(25)22-14(20-9-15(3,4)26)21-12-8-11(23-24-12)16(17,18)19/h8,10,26H,5-7,9H2,1-4H3,(H3,20,21,22,23,24,25)
InChIKeyRDMBXZGKIUVXMP-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.91
Rot. Bonds7

About 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide

3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide (PubChem CID 72694796) has the molecular formula C16H26F3N5O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide.

Molecular Properties

Compound Name3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide
PubChem CID72694796
Molecular FormulaC16H26F3N5O2
Molecular Weight377.41 g/mol
Exact Mass377.20
IUPAC Name3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide
SMILESCCC(CC)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H26F3N5O2/c1-5-10(6-2)7-13(25)22-14(20-9-15(3,4)26)21-12-8-11(23-24-12)16(17,18)19/h8,10,26H,5-7,9H2,1-4H3,(H3,20,21,22,23,24,25)
InChIKeyRDMBXZGKIUVXMP-UHFFFAOYSA-N
XLogP2.91
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide?
The IUPAC name of 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide (CID 72694796) is 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide.
What is the SMILES notation for 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide?
The canonical SMILES for 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide is CCC(CC)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide?
The InChIKey is RDMBXZGKIUVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O2/c1-5-10(6-2)7-13(25)22-14(20-9-15(3,4)26)21-12-8-11(23-24-12)16(17,18)19/h8,10,26H,5-7,9H2,1-4H3,(H3,20,21,22,23,24,25).
What are the key properties of 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide?
3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide has a molecular weight of 377.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide is sourced from PubChem (CID 72694796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).