1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one

C18H19ClN4OS — CID 133081347

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4OS/c1-18(2,3)17(24)23-16(21-11-12-7-8-15(19)25-12)10-14(22-23)13-6-4-5-9-20-13/h4-10,21H,11H2,1-3H3
InChIKeyOWDDFDCTOXWCPW-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.96
Rot. Bonds4

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133081347) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133081347
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4OS/c1-18(2,3)17(24)23-16(21-11-12-7-8-15(19)25-12)10-14(22-23)13-6-4-5-9-20-13/h4-10,21H,11H2,1-3H3
InChIKeyOWDDFDCTOXWCPW-UHFFFAOYSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 133081347) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OWDDFDCTOXWCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-18(2,3)17(24)23-16(21-11-12-7-8-15(19)25-12)10-14(22-23)13-6-4-5-9-20-13/h4-10,21H,11H2,1-3H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 374.90 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133081347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).