3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid

C26H24ClN5O5S — CID 118959855

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid
SMILESCn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccc(C(=O)O)c3)n2)ccc(N2CCOCC2)c1=O
InChIInChI=1S/C26H24ClN5O5S/c1-30-20(6-7-21(25(30)34)31-9-11-37-12-10-31)19-14-23(28-15-18-5-8-22(27)38-18)32(29-19)24(33)16-3-2-4-17(13-16)26(35)36/h2-8,13-14,28H,9-12,15H2,1H3,(H,35,36)
InChIKeyRCWPFGBQTPBYMU-UHFFFAOYSA-N
MW554.03 g/mol
LogP3.80
Rot. Bonds7

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid (PubChem CID 118959855) has the molecular formula C26H24ClN5O5S and a molecular weight of 554.03 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid
PubChem CID118959855
Molecular FormulaC26H24ClN5O5S
Molecular Weight554.03 g/mol
Exact Mass553.12
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid
SMILESCn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccc(C(=O)O)c3)n2)ccc(N2CCOCC2)c1=O
InChIInChI=1S/C26H24ClN5O5S/c1-30-20(6-7-21(25(30)34)31-9-11-37-12-10-31)19-14-23(28-15-18-5-8-22(27)38-18)32(29-19)24(33)16-3-2-4-17(13-16)26(35)36/h2-8,13-14,28H,9-12,15H2,1H3,(H,35,36)
InChIKeyRCWPFGBQTPBYMU-UHFFFAOYSA-N
XLogP3.80
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid (CID 118959855) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid is Cn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccc(C(=O)O)c3)n2)ccc(N2CCOCC2)c1=O.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid?
The InChIKey is RCWPFGBQTPBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5S/c1-30-20(6-7-21(25(30)34)31-9-11-37-12-10-31)19-14-23(28-15-18-5-8-22(27)38-18)32(29-19)24(33)16-3-2-4-17(13-16)26(35)36/h2-8,13-14,28H,9-12,15H2,1H3,(H,35,36).
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid has a molecular weight of 554.03 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methyl-5-morpholin-4-yl-6-oxo-2-pyridinyl)pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 118959855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).