2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol

C14H19N3O — CID 81412237

IUPAC2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol
SMILESCC(C)(CO)CNc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H19N3O/c1-14(2,10-18)9-15-12-5-3-11(4-6-12)13-7-8-16-17-13/h3-8,15,18H,9-10H2,1-2H3,(H,16,17)
InChIKeyLQRDHZQFOXJOBO-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.51
Rot. Bonds5

About 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol

2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol (PubChem CID 81412237) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol
PubChem CID81412237
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol
SMILESCC(C)(CO)CNc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H19N3O/c1-14(2,10-18)9-15-12-5-3-11(4-6-12)13-7-8-16-17-13/h3-8,15,18H,9-10H2,1-2H3,(H,16,17)
InChIKeyLQRDHZQFOXJOBO-UHFFFAOYSA-N
XLogP2.51
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol (CID 81412237) is 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol is CC(C)(CO)CNc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol?
The InChIKey is LQRDHZQFOXJOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,10-18)9-15-12-5-3-11(4-6-12)13-7-8-16-17-13/h3-8,15,18H,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol?
2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol has a molecular weight of 245.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol is sourced from PubChem (CID 81412237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).