[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate

C16H25F3N4O2 — CID 90460681

IUPAC[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCNCC(C)NCc1cn[nH]c1C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O2/c1-10(7-20-2)21-8-12-9-22-23-14(12)11-3-5-13(6-4-11)25-15(24)16(17,18)19/h9-11,13,20-21H,3-8H2,1-2H3,(H,22,23)
InChIKeySQTODAUYWZWTKI-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.24
Rot. Bonds7

About [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate

[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 90460681) has the molecular formula C16H25F3N4O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID90460681
Molecular FormulaC16H25F3N4O2
Molecular Weight362.40 g/mol
Exact Mass362.19
IUPAC Name[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCNCC(C)NCc1cn[nH]c1C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F3N4O2/c1-10(7-20-2)21-8-12-9-22-23-14(12)11-3-5-13(6-4-11)25-15(24)16(17,18)19/h9-11,13,20-21H,3-8H2,1-2H3,(H,22,23)
InChIKeySQTODAUYWZWTKI-UHFFFAOYSA-N
XLogP2.24
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate (CID 90460681) is [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate is CNCC(C)NCc1cn[nH]c1C1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is SQTODAUYWZWTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2/c1-10(7-20-2)21-8-12-9-22-23-14(12)11-3-5-13(6-4-11)25-15(24)16(17,18)19/h9-11,13,20-21H,3-8H2,1-2H3,(H,22,23).
What are the key properties of [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 362.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90460681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).