2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol

C10H9Cl2N3O — CID 43539964

IUPAC2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cn[nH]c1
InChIInChI=1S/C10H9Cl2N3O/c11-7-1-6(10(16)9(12)2-7)3-13-8-4-14-15-5-8/h1-2,4-5,13,16H,3H2,(H,14,15)
InChIKeyCVXWUXXUOFVFNC-UHFFFAOYSA-N
MW258.11 g/mol
LogP3.03
Rot. Bonds3

About 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol

2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol (PubChem CID 43539964) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol
PubChem CID43539964
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cn[nH]c1
InChIInChI=1S/C10H9Cl2N3O/c11-7-1-6(10(16)9(12)2-7)3-13-8-4-14-15-5-8/h1-2,4-5,13,16H,3H2,(H,14,15)
InChIKeyCVXWUXXUOFVFNC-UHFFFAOYSA-N
XLogP3.03
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol (CID 43539964) is 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNc1cn[nH]c1.
What is the InChIKey of 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol?
The InChIKey is CVXWUXXUOFVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c11-7-1-6(10(16)9(12)2-7)3-13-8-4-14-15-5-8/h1-2,4-5,13,16H,3H2,(H,14,15).
What are the key properties of 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol?
2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol has a molecular weight of 258.11 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(1H-pyrazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 43539964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).