2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol

C18H23ClN6O — CID 174367645

IUPAC2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1cccc(Cl)c1O)c1cnn(C2CCNCC2)c1
InChIInChI=1S/C18H23ClN6O/c19-15-3-1-2-13(17(15)26)16(20)8-14(18(21)22)11-9-24-25(10-11)12-4-6-23-7-5-12/h1-3,8-10,12,23,26H,4-7,20-22H2/b16-8-
InChIKeyJAOIVMZPKDDKBH-PXNMLYILSA-N
MW374.88 g/mol
LogP1.75
Rot. Bonds4

About 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol

2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol (PubChem CID 174367645) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol
PubChem CID174367645
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1cccc(Cl)c1O)c1cnn(C2CCNCC2)c1
InChIInChI=1S/C18H23ClN6O/c19-15-3-1-2-13(17(15)26)16(20)8-14(18(21)22)11-9-24-25(10-11)12-4-6-23-7-5-12/h1-3,8-10,12,23,26H,4-7,20-22H2/b16-8-
InChIKeyJAOIVMZPKDDKBH-PXNMLYILSA-N
XLogP1.75
TPSA128.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol?
The IUPAC name of 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol (CID 174367645) is 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol?
The canonical SMILES for 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1cccc(Cl)c1O)c1cnn(C2CCNCC2)c1.
What is the InChIKey of 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol?
The InChIKey is JAOIVMZPKDDKBH-PXNMLYILSA-N. The full InChI is InChI=1S/C18H23ClN6O/c19-15-3-1-2-13(17(15)26)16(20)8-14(18(21)22)11-9-24-25(10-11)12-4-6-23-7-5-12/h1-3,8-10,12,23,26H,4-7,20-22H2/b16-8-.
What are the key properties of 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol?
2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol has a molecular weight of 374.88 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1Z)-1,4,4-triamino-3-(1-piperidin-4-ylpyrazol-4-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 174367645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).