4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol

C21H21N5O — CID 139391966

IUPAC4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(-c3c(C)n[nH]c3C)cc2)[nH]n1
InChIInChI=1S/C21H21N5O/c1-12-10-17(27)8-9-18(12)22-20-11-19(25-26-20)15-4-6-16(7-5-15)21-13(2)23-24-14(21)3/h4-11,27H,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyKYFYQNXANZLSIA-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.84
Rot. Bonds4

About 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol

4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol (PubChem CID 139391966) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
PubChem CID139391966
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(-c3c(C)n[nH]c3C)cc2)[nH]n1
InChIInChI=1S/C21H21N5O/c1-12-10-17(27)8-9-18(12)22-20-11-19(25-26-20)15-4-6-16(7-5-15)21-13(2)23-24-14(21)3/h4-11,27H,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyKYFYQNXANZLSIA-UHFFFAOYSA-N
XLogP4.84
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol (CID 139391966) is 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1cc(-c2ccc(-c3c(C)n[nH]c3C)cc2)[nH]n1.
What is the InChIKey of 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
The InChIKey is KYFYQNXANZLSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-12-10-17(27)8-9-18(12)22-20-11-19(25-26-20)15-4-6-16(7-5-15)21-13(2)23-24-14(21)3/h4-11,27H,1-3H3,(H,23,24)(H2,22,25,26).
What are the key properties of 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol has a molecular weight of 359.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 139391966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).