[5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone

C21H31N3O3 — CID 10619362

IUPAC[5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone
SMILESCc1nn(C)c(OCC(O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)12-18(25)13-27-21-19(16(5)22-23(21)6)20(26)17-10-8-7-9-11-17/h7-11,14-15,18,25H,12-13H2,1-6H3
InChIKeyYQVOTAMVRSXTIR-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.82
Rot. Bonds9

About [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone

[5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone (PubChem CID 10619362) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone
PubChem CID10619362
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone
SMILESCc1nn(C)c(OCC(O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)12-18(25)13-27-21-19(16(5)22-23(21)6)20(26)17-10-8-7-9-11-17/h7-11,14-15,18,25H,12-13H2,1-6H3
InChIKeyYQVOTAMVRSXTIR-UHFFFAOYSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone?
The IUPAC name of [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone (CID 10619362) is [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone is Cc1nn(C)c(OCC(O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1.
What is the InChIKey of [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone?
The InChIKey is YQVOTAMVRSXTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)12-18(25)13-27-21-19(16(5)22-23(21)6)20(26)17-10-8-7-9-11-17/h7-11,14-15,18,25H,12-13H2,1-6H3.
What are the key properties of [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone?
[5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone has a molecular weight of 373.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-1,3-dimethylpyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 10619362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).