4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one

C15H16N4O — CID 174734010

IUPAC4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one
SMILESNC1=CCC(N)(c2ccccc2)C=C1.O=C1C=CN=N1
InChIInChI=1S/C12H14N2.C3H2N2O/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10;6-3-1-2-4-5-3/h1-8H,9,13-14H2;1-2H
InChIKeyBFEBEEPKBKNPQM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.14
Rot. Bonds1

About 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one

4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one (PubChem CID 174734010) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one.

Molecular Properties

Compound Name4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one
PubChem CID174734010
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one
SMILESNC1=CCC(N)(c2ccccc2)C=C1.O=C1C=CN=N1
InChIInChI=1S/C12H14N2.C3H2N2O/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10;6-3-1-2-4-5-3/h1-8H,9,13-14H2;1-2H
InChIKeyBFEBEEPKBKNPQM-UHFFFAOYSA-N
XLogP2.14
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one?
The IUPAC name of 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one (CID 174734010) is 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one.
What is the SMILES notation for 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one?
The canonical SMILES for 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one is NC1=CCC(N)(c2ccccc2)C=C1.O=C1C=CN=N1.
What is the InChIKey of 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one?
The InChIKey is BFEBEEPKBKNPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C3H2N2O/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10;6-3-1-2-4-5-3/h1-8H,9,13-14H2;1-2H.
What are the key properties of 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one?
4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylcyclohexa-1,5-diene-1,4-diamine;pyrazol-3-one is sourced from PubChem (CID 174734010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).