3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide

C14H20N6 — CID 123281025

IUPAC3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)C1=CCNCC1
InChIInChI=1S/C14H20N6/c1-2-3-11-8-14(20-19-11)18-13(16)9-12(15)10-4-6-17-7-5-10/h2-4,8,15,17H,5-7,9H2,1H3,(H3,16,18,19,20)/b3-2+,15-12+
InChIKeySEOUNWSXPNAMIT-WOAIBIRPSA-N
MW272.36 g/mol
LogP1.76
Rot. Bonds5

About 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide (PubChem CID 123281025) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide.

Molecular Properties

Compound Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide
PubChem CID123281025
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)C1=CCNCC1
InChIInChI=1S/C14H20N6/c1-2-3-11-8-14(20-19-11)18-13(16)9-12(15)10-4-6-17-7-5-10/h2-4,8,15,17H,5-7,9H2,1H3,(H3,16,18,19,20)/b3-2+,15-12+
InChIKeySEOUNWSXPNAMIT-WOAIBIRPSA-N
XLogP1.76
TPSA102.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.76
H-Bond Donors ≤ 54
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 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide?
The IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide (CID 123281025) is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide.
What is the SMILES notation for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide?
The canonical SMILES for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)C1=CCNCC1.
What is the InChIKey of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide?
The InChIKey is SEOUNWSXPNAMIT-WOAIBIRPSA-N. The full InChI is InChI=1S/C14H20N6/c1-2-3-11-8-14(20-19-11)18-13(16)9-12(15)10-4-6-17-7-5-10/h2-4,8,15,17H,5-7,9H2,1H3,(H3,16,18,19,20)/b3-2+,15-12+.
What are the key properties of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide?
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide has a molecular weight of 272.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 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-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide is sourced from PubChem (CID 123281025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).