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

C15H22F3N5O — CID 72694897

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
SMILESCC(C)(C)/N=C(\NC(=O)C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H22F3N5O/c1-14(2,3)21-13(20-12(24)9-6-4-5-7-9)19-11-8-10(22-23-11)15(16,17)18/h8-9H,4-7H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyQQZODCYYBLSRCG-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.30
Rot. Bonds2

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

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide (PubChem CID 72694897) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
PubChem CID72694897
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
SMILESCC(C)(C)/N=C(\NC(=O)C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H22F3N5O/c1-14(2,3)21-13(20-12(24)9-6-4-5-7-9)19-11-8-10(22-23-11)15(16,17)18/h8-9H,4-7H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyQQZODCYYBLSRCG-UHFFFAOYSA-N
XLogP3.30
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]cyclopentanecarboxamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide (CID 72694897) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide is CC(C)(C)/N=C(\NC(=O)C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide?
The InChIKey is QQZODCYYBLSRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-14(2,3)21-13(20-12(24)9-6-4-5-7-9)19-11-8-10(22-23-11)15(16,17)18/h8-9H,4-7H2,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide has a molecular weight of 345.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide is sourced from PubChem (CID 72694897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).