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

C16H24F3N5O2 — CID 72694997

IUPACN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide
SMILESCC(C)(O)C/N=C(\NC(=O)C1(C)CCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H24F3N5O2/c1-14(2,26)9-20-13(22-12(25)15(3)6-4-5-7-15)21-11-8-10(23-24-11)16(17,18)19/h8,26H,4-7,9H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyBBTTUFVOCZALBG-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.66
Rot. Bonds4

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

N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide (PubChem CID 72694997) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide
PubChem CID72694997
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC NameN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide
SMILESCC(C)(O)C/N=C(\NC(=O)C1(C)CCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H24F3N5O2/c1-14(2,26)9-20-13(22-12(25)15(3)6-4-5-7-15)21-11-8-10(23-24-11)16(17,18)19/h8,26H,4-7,9H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyBBTTUFVOCZALBG-UHFFFAOYSA-N
XLogP2.66
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.66
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 N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide?
The IUPAC name of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide (CID 72694997) is N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide is CC(C)(O)C/N=C(\NC(=O)C1(C)CCCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide?
The InChIKey is BBTTUFVOCZALBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-14(2,26)9-20-13(22-12(25)15(3)6-4-5-7-15)21-11-8-10(23-24-11)16(17,18)19/h8,26H,4-7,9H2,1-3H3,(H3,20,21,22,23,24,25).
What are the key properties of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide?
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 72694997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).