N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide

C16H24F3N5O2 — CID 72695002

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
SMILESCC(C)(C)/N=C(/NC(=O)CC1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H24F3N5O2/c1-15(2,3)22-14(20-12-9-11(23-24-12)16(17,18)19)21-13(25)8-10-4-6-26-7-5-10/h9-10H,4-8H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyZZMWSXOMKVEFCC-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.93
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide (PubChem CID 72695002) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
PubChem CID72695002
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
SMILESCC(C)(C)/N=C(/NC(=O)CC1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H24F3N5O2/c1-15(2,3)22-14(20-12-9-11(23-24-12)16(17,18)19)21-13(25)8-10-4-6-26-7-5-10/h9-10H,4-8H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyZZMWSXOMKVEFCC-UHFFFAOYSA-N
XLogP2.93
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.93
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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Related Compounds

5-methoxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pentanamide
CID 71847755
2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
CID 72694491
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
CID 72694590
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694591
N-[N'-(2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
CID 72694592
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylpentanamide
CID 72694794
3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide
CID 72694796
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
CID 72694897
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694899
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
CID 72694900
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-cyclohexylacetamide
CID 72694998
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
CID 72694999

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide (CID 72695002) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide is CC(C)(C)/N=C(/NC(=O)CC1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide?
The InChIKey is ZZMWSXOMKVEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-15(2,3)22-14(20-12-9-11(23-24-12)16(17,18)19)21-13(25)8-10-4-6-26-7-5-10/h9-10H,4-8H2,1-3H3,(H3,20,21,22,23,24,25).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide has a molecular weight of 375.40 g/mol, XLogP of 2.93, 3 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]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 72695002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).