[3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate

C14H17ClN4O4 — CID 156766991

IUPAC[3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(O)Nc1ccc(Cl)cc1-n1cccn1
InChIInChI=1S/C14H17ClN4O4/c1-14(2,9-23-19(21)22)13(20)17-11-5-4-10(15)8-12(11)18-7-3-6-16-18/h3-8,13,17,20H,9H2,1-2H3
InChIKeyPEAJHJCYHBFCDM-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.49
Rot. Bonds7

About [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate

[3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate (PubChem CID 156766991) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate.

Molecular Properties

Compound Name[3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate
PubChem CID156766991
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name[3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(O)Nc1ccc(Cl)cc1-n1cccn1
InChIInChI=1S/C14H17ClN4O4/c1-14(2,9-23-19(21)22)13(20)17-11-5-4-10(15)8-12(11)18-7-3-6-16-18/h3-8,13,17,20H,9H2,1-2H3
InChIKeyPEAJHJCYHBFCDM-UHFFFAOYSA-N
XLogP2.49
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate?
The IUPAC name of [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate (CID 156766991) is [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate.
What is the SMILES notation for [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate?
The canonical SMILES for [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate is CC(C)(CO[N+](=O)[O-])C(O)Nc1ccc(Cl)cc1-n1cccn1.
What is the InChIKey of [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate?
The InChIKey is PEAJHJCYHBFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c1-14(2,9-23-19(21)22)13(20)17-11-5-4-10(15)8-12(11)18-7-3-6-16-18/h3-8,13,17,20H,9H2,1-2H3.
What are the key properties of [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate?
[3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate has a molecular weight of 340.77 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-pyrazol-1-ylanilino)-3-hydroxy-2,2-dimethylpropyl] nitrate is sourced from PubChem (CID 156766991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).