4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine

C10H12ClN3 — CID 89153619

IUPAC4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine
SMILESC/C=C\C=C/C=C/c1[nH]nc(N)c1Cl
InChIInChI=1S/C10H12ClN3/c1-2-3-4-5-6-7-8-9(11)10(12)14-13-8/h2-7H,1H3,(H3,12,13,14)/b3-2-,5-4-,7-6+
InChIKeySPGGSSANUVHZDA-MUVPYGFYSA-N
MW209.68 g/mol
LogP2.79
Rot. Bonds3

About 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine

4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine (PubChem CID 89153619) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine
PubChem CID89153619
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine
SMILESC/C=C\C=C/C=C/c1[nH]nc(N)c1Cl
InChIInChI=1S/C10H12ClN3/c1-2-3-4-5-6-7-8-9(11)10(12)14-13-8/h2-7H,1H3,(H3,12,13,14)/b3-2-,5-4-,7-6+
InChIKeySPGGSSANUVHZDA-MUVPYGFYSA-N
XLogP2.79
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine?
The IUPAC name of 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine (CID 89153619) is 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine?
The canonical SMILES for 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine is C/C=C\C=C/C=C/c1[nH]nc(N)c1Cl.
What is the InChIKey of 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine?
The InChIKey is SPGGSSANUVHZDA-MUVPYGFYSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-2-3-4-5-6-7-8-9(11)10(12)14-13-8/h2-7H,1H3,(H3,12,13,14)/b3-2-,5-4-,7-6+.
What are the key properties of 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine?
4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine has a molecular weight of 209.68 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 89153619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).