3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide

C18H24N8 — CID 123223348

IUPAC3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C18H24N8/c1-2-4-14-11-18(24-23-14)22-16(19)12-17(20)26-9-7-25(8-10-26)15-5-3-6-21-13-15/h2-6,11,13,20H,7-10,12H2,1H3,(H3,19,22,23,24)/b4-2+,20-17+
InChIKeyQQLWTQLLHFGGHO-KYQYELAESA-N
MW352.45 g/mol
LogP2.02
Rot. Bonds5

About 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide (PubChem CID 123223348) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide
PubChem CID123223348
Molecular FormulaC18H24N8
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C18H24N8/c1-2-4-14-11-18(24-23-14)22-16(19)12-17(20)26-9-7-25(8-10-26)15-5-3-6-21-13-15/h2-6,11,13,20H,7-10,12H2,1H3,(H3,19,22,23,24)/b4-2+,20-17+
InChIKeyQQLWTQLLHFGGHO-KYQYELAESA-N
XLogP2.02
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.02
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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Related Compounds

(S)-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N6-(5-methyl-1H-pyrazol-3-yl)pyrazine-2,6-diamine
CID 25171663
(S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-5-(5-methyl-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile
CID 25171666
3-[1-(5-fluoro-2-pyridinyl)ethylamino]-6-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 25171874
3-[1-(5-fluoro-2-pyridinyl)ethylamino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 25172085
(S)-N6-(1-(5-fluoropyridin-2-yl)ethyl)-3-methyl-N2-(5-methyl-1H-pyrazol-3-yl)pyrazine-2,6-diamine
CID 25172086
N-(5-methyl-1H-pyrazol-3-yl)-2-(piperazin-1-yl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 53319638
4-(pyridin-4-yldiazenyl)-1H-pyrazole-3,5-diamine
CID 135744101
Pyridine, 2-(4-aminopyrazol-1-yl)-
CID 206681
3-(pyridin-2-yl)-1H-pyrazol-5-amine
CID 6484152
N4-(5-Methyl-1H-pyrazol-3-yl)-N2-phenylpyrimidine-2,4-diamine
CID 155556377
(S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-6-methyl-5-(5-methyl-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile
CID 45486156
(R)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-6-methyl-5-(5-methyl-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile
CID 45486157

Frequently Asked Questions

What is the IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide?
The IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide (CID 123223348) is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide?
The canonical SMILES for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(c2cccnc2)CC1.
What is the InChIKey of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide?
The InChIKey is QQLWTQLLHFGGHO-KYQYELAESA-N. The full InChI is InChI=1S/C18H24N8/c1-2-4-14-11-18(24-23-14)22-16(19)12-17(20)26-9-7-25(8-10-26)15-5-3-6-21-13-15/h2-6,11,13,20H,7-10,12H2,1H3,(H3,19,22,23,24)/b4-2+,20-17+.
What are the key properties of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide?
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide has a molecular weight of 352.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(4-pyridin-3-ylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 123223348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).