1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol

C16H23ClN4O — CID 111579185

IUPAC1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)CNCc1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C16H23ClN4O/c1-20(2)11-13(22)9-18-10-14-15(19-21(3)16(14)17)12-7-5-4-6-8-12/h4-8,13,18,22H,9-11H2,1-3H3
InChIKeyBROFCOFQIFPQDK-UHFFFAOYSA-N
MW322.84 g/mol
LogP1.75
Rot. Bonds7

About 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol

1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol (PubChem CID 111579185) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol
PubChem CID111579185
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)CNCc1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C16H23ClN4O/c1-20(2)11-13(22)9-18-10-14-15(19-21(3)16(14)17)12-7-5-4-6-8-12/h4-8,13,18,22H,9-11H2,1-3H3
InChIKeyBROFCOFQIFPQDK-UHFFFAOYSA-N
XLogP1.75
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol (CID 111579185) is 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)CNCc1c(-c2ccccc2)nn(C)c1Cl.
What is the InChIKey of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol?
The InChIKey is BROFCOFQIFPQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-20(2)11-13(22)9-18-10-14-15(19-21(3)16(14)17)12-7-5-4-6-8-12/h4-8,13,18,22H,9-11H2,1-3H3.
What are the key properties of 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol?
1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol has a molecular weight of 322.84 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 111579185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).