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

C16H23N9 — CID 123669641

IUPAC3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCC(n2cncn2)CC1
InChIInChI=1S/C16H23N9/c1-2-3-12-8-16(23-22-12)21-14(17)9-15(18)24-6-4-13(5-7-24)25-11-19-10-20-25/h2-3,8,10-11,13,18H,4-7,9H2,1H3,(H3,17,21,22,23)/b3-2+,18-15+
InChIKeyCYSXEBOIYWHMRJ-CKECXOEISA-N
MW341.42 g/mol
LogP1.73
Rot. Bonds5

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

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide (PubChem CID 123669641) has the molecular formula C16H23N9 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide
PubChem CID123669641
Molecular FormulaC16H23N9
Molecular Weight341.42 g/mol
Exact Mass341.21
IUPAC Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCC(n2cncn2)CC1
InChIInChI=1S/C16H23N9/c1-2-3-12-8-16(23-22-12)21-14(17)9-15(18)24-6-4-13(5-7-24)25-11-19-10-20-25/h2-3,8,10-11,13,18H,4-7,9H2,1H3,(H3,17,21,22,23)/b3-2+,18-15+
InChIKeyCYSXEBOIYWHMRJ-CKECXOEISA-N
XLogP1.73
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide?
The IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide (CID 123669641) is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide.
What is the SMILES notation for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide?
The canonical SMILES for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCC(n2cncn2)CC1.
What is the InChIKey of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide?
The InChIKey is CYSXEBOIYWHMRJ-CKECXOEISA-N. The full InChI is InChI=1S/C16H23N9/c1-2-3-12-8-16(23-22-12)21-14(17)9-15(18)24-6-4-13(5-7-24)25-11-19-10-20-25/h2-3,8,10-11,13,18H,4-7,9H2,1H3,(H3,17,21,22,23)/b3-2+,18-15+.
What are the key properties of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide?
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide has a molecular weight of 341.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide is sourced from PubChem (CID 123669641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).