4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide

C11H19BrN4O3 — CID 110281349

IUPAC4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1c(Br)c(C(=O)NCC(O)CN(C)C)nn1C
InChIInChI=1S/C11H19BrN4O3/c1-15(2)6-7(17)5-13-10(18)9-8(12)11(19-4)16(3)14-9/h7,17H,5-6H2,1-4H3,(H,13,18)
InChIKeyHTCDGJVZTVIUSY-UHFFFAOYSA-N
MW335.20 g/mol
LogP-0.16
Rot. Bonds6

About 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide

4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide (PubChem CID 110281349) has the molecular formula C11H19BrN4O3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide
PubChem CID110281349
Molecular FormulaC11H19BrN4O3
Molecular Weight335.20 g/mol
Exact Mass334.06
IUPAC Name4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1c(Br)c(C(=O)NCC(O)CN(C)C)nn1C
InChIInChI=1S/C11H19BrN4O3/c1-15(2)6-7(17)5-13-10(18)9-8(12)11(19-4)16(3)14-9/h7,17H,5-6H2,1-4H3,(H,13,18)
InChIKeyHTCDGJVZTVIUSY-UHFFFAOYSA-N
XLogP-0.16
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide (CID 110281349) is 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide is COc1c(Br)c(C(=O)NCC(O)CN(C)C)nn1C.
What is the InChIKey of 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The InChIKey is HTCDGJVZTVIUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O3/c1-15(2)6-7(17)5-13-10(18)9-8(12)11(19-4)16(3)14-9/h7,17H,5-6H2,1-4H3,(H,13,18).
What are the key properties of 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide has a molecular weight of 335.20 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-5-methoxy-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110281349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).