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

C16H27N7O — CID 123786696

IUPACN'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C2CC2)[nH]n1)N1CCN(CCOC)CC1
InChIInChI=1S/C16H27N7O/c1-24-9-8-22-4-6-23(7-5-22)15(18)11-14(17)19-16-10-13(20-21-16)12-2-3-12/h10,12,18H,2-9,11H2,1H3,(H3,17,19,20,21)/b18-15+
InChIKeyBUHXPGGXWKMWKG-OBGWFSINSA-N
MW333.44 g/mol
LogP0.91
Rot. Bonds7

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

N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide (PubChem CID 123786696) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide
PubChem CID123786696
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC NameN'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C2CC2)[nH]n1)N1CCN(CCOC)CC1
InChIInChI=1S/C16H27N7O/c1-24-9-8-22-4-6-23(7-5-22)15(18)11-14(17)19-16-10-13(20-21-16)12-2-3-12/h10,12,18H,2-9,11H2,1H3,(H3,17,19,20,21)/b18-15+
InChIKeyBUHXPGGXWKMWKG-OBGWFSINSA-N
XLogP0.91
TPSA106.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxyethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide (CID 123786696) is N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C2CC2)[nH]n1)N1CCN(CCOC)CC1.
What is the InChIKey of N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide?
The InChIKey is BUHXPGGXWKMWKG-OBGWFSINSA-N. The full InChI is InChI=1S/C16H27N7O/c1-24-9-8-22-4-6-23(7-5-22)15(18)11-14(17)19-16-10-13(20-21-16)12-2-3-12/h10,12,18H,2-9,11H2,1H3,(H3,17,19,20,21)/b18-15+.
What are the key properties of N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide?
N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide has a molecular weight of 333.44 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 123786696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).