N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

C15H22F3N7 — CID 123884886

IUPACN'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C2CC2)[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N7/c16-15(17,18)9-24-3-5-25(6-4-24)13(20)8-12(19)21-14-7-11(22-23-14)10-1-2-10/h7,10,20H,1-6,8-9H2,(H3,19,21,22,23)/b20-13+
InChIKeyNQOXXJYDQOKTOX-DEDYPNTBSA-N
MW357.38 g/mol
LogP1.82
Rot. Bonds5

About N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 123884886) has the molecular formula C15H22F3N7 and a molecular weight of 357.38 g/mol. Its IUPAC name is N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID123884886
Molecular FormulaC15H22F3N7
Molecular Weight357.38 g/mol
Exact Mass357.19
IUPAC NameN'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C2CC2)[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N7/c16-15(17,18)9-24-3-5-25(6-4-24)13(20)8-12(19)21-14-7-11(22-23-14)10-1-2-10/h7,10,20H,1-6,8-9H2,(H3,19,21,22,23)/b20-13+
InChIKeyNQOXXJYDQOKTOX-DEDYPNTBSA-N
XLogP1.82
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.82
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'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 123884886) is N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C2CC2)[nH]n1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is NQOXXJYDQOKTOX-DEDYPNTBSA-N. The full InChI is InChI=1S/C15H22F3N7/c16-15(17,18)9-24-3-5-25(6-4-24)13(20)8-12(19)21-14-7-11(22-23-14)10-1-2-10/h7,10,20H,1-6,8-9H2,(H3,19,21,22,23)/b20-13+.
What are the key properties of N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 357.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 123884886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).