2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol

C19H25N5O — CID 170624792

IUPAC2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCCCC2)c1
InChIInChI=1S/C19H25N5O/c20-17(15-8-4-5-9-18(15)25)10-16(19(21)22)13-11-23-24(12-13)14-6-2-1-3-7-14/h4-5,8-12,14,25H,1-3,6-7,20-22H2/b17-10-
InChIKeyFLGCPTWRYJRXME-YVLHZVERSA-N
MW339.44 g/mol
LogP2.68
Rot. Bonds4

About 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol (PubChem CID 170624792) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol
PubChem CID170624792
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCCCC2)c1
InChIInChI=1S/C19H25N5O/c20-17(15-8-4-5-9-18(15)25)10-16(19(21)22)13-11-23-24(12-13)14-6-2-1-3-7-14/h4-5,8-12,14,25H,1-3,6-7,20-22H2/b17-10-
InChIKeyFLGCPTWRYJRXME-YVLHZVERSA-N
XLogP2.68
TPSA116.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol (CID 170624792) is 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCCCC2)c1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol?
The InChIKey is FLGCPTWRYJRXME-YVLHZVERSA-N. The full InChI is InChI=1S/C19H25N5O/c20-17(15-8-4-5-9-18(15)25)10-16(19(21)22)13-11-23-24(12-13)14-6-2-1-3-7-14/h4-5,8-12,14,25H,1-3,6-7,20-22H2/b17-10-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol has a molecular weight of 339.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-(1-cyclohexylpyrazol-4-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 170624792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).