2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid

C20H27ClN4O3S — CID 154029289

IUPAC2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)C(=O)n1nc(C2CCN(CC(=O)O)CC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C20H27ClN4O3S/c1-20(2,3)19(28)25-17(22-11-14-4-5-16(21)29-14)10-15(23-25)13-6-8-24(9-7-13)12-18(26)27/h4-5,10,13,22H,6-9,11-12H2,1-3H3,(H,26,27)
InChIKeyXCCNVWTZZDQKQU-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid

2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid (PubChem CID 154029289) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
PubChem CID154029289
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
SMILESCC(C)(C)C(=O)n1nc(C2CCN(CC(=O)O)CC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C20H27ClN4O3S/c1-20(2,3)19(28)25-17(22-11-14-4-5-16(21)29-14)10-15(23-25)13-6-8-24(9-7-13)12-18(26)27/h4-5,10,13,22H,6-9,11-12H2,1-3H3,(H,26,27)
InChIKeyXCCNVWTZZDQKQU-UHFFFAOYSA-N
XLogP4.16
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid (CID 154029289) is 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid is CC(C)(C)C(=O)n1nc(C2CCN(CC(=O)O)CC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid?
The InChIKey is XCCNVWTZZDQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-20(2,3)19(28)25-17(22-11-14-4-5-16(21)29-14)10-15(23-25)13-6-8-24(9-7-13)12-18(26)27/h4-5,10,13,22H,6-9,11-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid?
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid has a molecular weight of 438.98 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 154029289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).