3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol

C21H23ClN2O — CID 138629061

IUPAC3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cc(O)cc(Cl)c2)c1
InChIInChI=1S/C21H23ClN2O/c1-13(2)19-6-5-7-20(14(3)4)21(19)15-11-23-24(12-15)17-8-16(22)9-18(25)10-17/h5-14,25H,1-4H3
InChIKeyWTUYXWLQIRWPCN-UHFFFAOYSA-N
MW354.88 g/mol
LogP6.15
Rot. Bonds4

About 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol

3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol (PubChem CID 138629061) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol.

Molecular Properties

Compound Name3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol
PubChem CID138629061
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cc(O)cc(Cl)c2)c1
InChIInChI=1S/C21H23ClN2O/c1-13(2)19-6-5-7-20(14(3)4)21(19)15-11-23-24(12-15)17-8-16(22)9-18(25)10-17/h5-14,25H,1-4H3
InChIKeyWTUYXWLQIRWPCN-UHFFFAOYSA-N
XLogP6.15
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol?
The IUPAC name of 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol (CID 138629061) is 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol.
What is the SMILES notation for 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol?
The canonical SMILES for 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2cc(O)cc(Cl)c2)c1.
What is the InChIKey of 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol?
The InChIKey is WTUYXWLQIRWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-13(2)19-6-5-7-20(14(3)4)21(19)15-11-23-24(12-15)17-8-16(22)9-18(25)10-17/h5-14,25H,1-4H3.
What are the key properties of 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol?
3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol has a molecular weight of 354.88 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol is sourced from PubChem (CID 138629061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).