[2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate

C20H29N3O2 — CID 19927911

IUPAC[2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate
SMILESCn1cc(Nc2ccc(OC(=O)CC(C)(C)C)c(C(C)(C)C)c2)cn1
InChIInChI=1S/C20H29N3O2/c1-19(2,3)11-18(24)25-17-9-8-14(10-16(17)20(4,5)6)22-15-12-21-23(7)13-15/h8-10,12-13,22H,11H2,1-7H3
InChIKeyGRLSVIQPNCDAJI-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.80
Rot. Bonds4

About [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate

[2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate (PubChem CID 19927911) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate
PubChem CID19927911
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate
SMILESCn1cc(Nc2ccc(OC(=O)CC(C)(C)C)c(C(C)(C)C)c2)cn1
InChIInChI=1S/C20H29N3O2/c1-19(2,3)11-18(24)25-17-9-8-14(10-16(17)20(4,5)6)22-15-12-21-23(7)13-15/h8-10,12-13,22H,11H2,1-7H3
InChIKeyGRLSVIQPNCDAJI-UHFFFAOYSA-N
XLogP4.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate (CID 19927911) is [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate is Cn1cc(Nc2ccc(OC(=O)CC(C)(C)C)c(C(C)(C)C)c2)cn1.
What is the InChIKey of [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate?
The InChIKey is GRLSVIQPNCDAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-19(2,3)11-18(24)25-17-9-8-14(10-16(17)20(4,5)6)22-15-12-21-23(7)13-15/h8-10,12-13,22H,11H2,1-7H3.
What are the key properties of [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate?
[2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate has a molecular weight of 343.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[(1-methylpyrazol-4-yl)amino]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 19927911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).