N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide

C13H20F3N5O2 — CID 72694999

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
SMILESCOCCC(=O)N/C(=N\C(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C13H20F3N5O2/c1-12(2,3)19-11(18-10(22)5-6-23-4)17-9-7-8(20-21-9)13(14,15)16/h7H,5-6H2,1-4H3,(H3,17,18,19,20,21,22)
InChIKeyOIZAMBNDBCSPRJ-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.15
Rot. Bonds4

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide (PubChem CID 72694999) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
PubChem CID72694999
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
SMILESCOCCC(=O)N/C(=N\C(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C13H20F3N5O2/c1-12(2,3)19-11(18-10(22)5-6-23-4)17-9-7-8(20-21-9)13(14,15)16/h7H,5-6H2,1-4H3,(H3,17,18,19,20,21,22)
InChIKeyOIZAMBNDBCSPRJ-UHFFFAOYSA-N
XLogP2.15
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
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 N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide (CID 72694999) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide is COCCC(=O)N/C(=N\C(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide?
The InChIKey is OIZAMBNDBCSPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-12(2,3)19-11(18-10(22)5-6-23-4)17-9-7-8(20-21-9)13(14,15)16/h7H,5-6H2,1-4H3,(H3,17,18,19,20,21,22).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide has a molecular weight of 335.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide is sourced from PubChem (CID 72694999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).